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We present the pressure dependence of the electronic and dynamical properties of six different CoGe phases with orthorhombic Cmmm, hexagonal P6/mmm and P (6) over bar 2m, monoclinic C2/m, cubic P213, and orthorhombic Pnma symmetries. Using first-principles DFT calculations and the direct force-constants method, we study the dynamical stability of individual phases under external pressure. We show that the orthorhombic (Cmmm) and hexagonal (P6/mmm) structures are unstable over a broad pressure range and most pronounced imaginary phonon soft mode in both cases leads to a stable hexagonal (P6(over bar)2m) structure of the lowest ground-state energy of all studied phases at ambient and low (below ∼ 3 GPa) external pressure. Under these conditions, the cubic structure has the highest energy, however, together with monoclinic and orthorhombic phases, it is dynamically stable and all these three structures can potentially coexist as meta-stable phases. Above ∼ 3 GPa, the cubic phase becomes the most energetically favorable. Fitting the Birch-Murnaghan equation of state, we derive bulk modulus for all mentioned phases. The results indicate relatively high resistance of CoGe to compression. Such conclusions are confirmed by band structure calculations. Additionally, we show that electronic bands of the hexagonal (P6(over bar)2m) phase reveal characteristic features of the kagome-like structure, while in the cubic phase the electronic bands contain spin-1 and double Weyl fermions. In both cases, the external pressure induces the Lifshitz transition, related to the modification of the Fermi surface topology.

We report on the stabilization of ferromagnetic skyrmions in zero external magnetic fields, in exchange-biased systems composed of ferromagnetic-antiferromagnetic (FM-AFM) bilayers. By performing atomistic spin dynamics simulations, we study cases of compensated, uncompensated, and partly uncompensated FM-AFM interfaces, and investigate the impact of important parameters such as temperature, inter-plane exchange interaction, Dzyaloshinskii-Moriya interaction, and magnetic anisotropy on the skyrmions appearance and stability. The model with an uncompensated FM-AFM interface leads to the stabilization of individual skyrmions and skyrmion lattices in the FM layer, caused by the effective field from the AFM instead of an external magnetic field. Similarly, in the case of a fully compensated FM-AFM interface, we show that FM skyrmions can be stabilized. We also demonstrate that accounting for interface roughness leads to stabilization of skyrmions both in compensated and uncompensated interface. Moreover, in bilayers with a rough interface, skyrmions in the FM layer are observed for a wide range of exchange interaction values through the FM-AFM interface, and the chirality of the skyrmions depends critically on the exchange interaction.

Refractory high-entropy alloys (HEAs) show promise for novel hydrogen storage technology, but addressing their limited gravimetric hydrogen storage capacity necessitates exploration of light alloying elements including Mg and Al. Here, we employ density-functional theory to investigate the hydrogen desorption energetics of Ti0.325V0.275Zr0.125Nb0.275 alloy and the impact of doping with Mg and Al. Our analysis reveals that Mg and Al addition thermodynamically destabilize the Ti0.325V0.275Zr0.125Nb0.275-hydride and lower its storage capacity. The observed destabilization is attributed to reduced chemical contributions to the desorption enthalpy in the Mg and Al-doped hydrides. Detailed examination of the electronic density of states, electron localization function, and crystal orbital Hamilton population analysis unveils fundamental features of chemical bonding in these hydrides. Notably, H-H antibonding states occur for hydrogen atoms located in the nearest-neighbor interstices of Mg and Al atoms. Charge transfer facilitates formation of these antibonding states. This comprehensive analysis enhances our understanding of the intricate interplay between electronic structure, hydrogen desorption energetics, and chemical bonding in HEA hydrides, offering valuable insights for the design and optimization of advanced hydrogen storage materials.

We study two aspects of the superconductivity in a cuprate model system, its doping dependence and the influence of competing pairing mediators. We first include electron-phonon interactions beyond Migdal's approximation and solve self-consistently, as a function of doping and for an isotropic electron-phonon coupling, the full-bandwidth, anisotropic vertex-corrected Eliashberg equations under a non-interacting state approximation for the vertex correction. Our results show that such pairing interaction supports the experimentally observed dx2-y2 -wave symmetry of the superconducting gap, but only in a narrow doping interval of the hole-doped system. Depending on the coupling strength, we obtain realistic values for the gap magnitude and superconducting critical temperature Tc close to optimal doping, rendering the electron-phonon mechanism an important candidate for mediating superconductivity in this model system. Second, for a doping near optimal hole doping, we study multichannel superconductivity, by including both vertex-corrected electron-phonon interaction and spin and charge fluctuations as pairing mechanisms. We find that both mechanisms cooperate to support an unconventional d-wave symmetry of the order parameter, yet the electron-phonon interaction is mainly responsible for the Cooper pairing and high critical temperature Tc. Spin fluctuations are found to have a suppressing effect on the gap magnitude and critical temperature due to their repulsive interaction at small coupling wave vectors.

This study focuses on conducting an ab initio evolutionary investigation to search for stable polymorphs of iron diborocarbides with the formula FeB2C2. We also examined other forms of C contents, including FeB3C and FeBC3. Our findings reveal that the lowest energetic structure of FeB2C2 is a semimetallic monoclinic phase with a space group (s.g.) of C2/m and a metastable metallic phase of FeB2C2 is an orthorhombic structure with s.g. of Pmmm. In addition, structural and relative properties of FeB3C and FeBC3 are performed and discussed to compare with FeB2C2. All predicted structures are dynamically and elastically stable, verified without negative phonon frequency and Born criteria, respectively. We also analyzed the energetic stability through calculated cohesive and formation energies, which showed that C2/m- FeB2C2 is stable at low pressure. Interestingly, the C2/m and Pmmm phases of FeB2C2 are hard materials with Vickers hardness (Hv) of 22.40 and 27.52 GPa, respectively. Additionally, we examined the electron-phonon coupling of both FeB2C2 phases. Unexpectedly, we found that the semimetallic C2/m-FeB2C2 phase is a superconductor with a significant superconducting temperature (Tc) exceeding 6 K. These findings provide some novel results for the Fe-B-C system and pave the way for investigating other metal borocarbides and related ternary compounds.

We consider Josephson junctions formed by multiple superconductors with distinct phases and explore the formation of nonlocal or intersuperconductor pair correlations. We find that the multiple superconductor nature offers an additional degree of freedom that broadens the classification of pair symmetries, enabling nonlocal evenand odd -frequency pairings that can be highly controlled by the superconducting phases and the energy of the superconductors. Specially, when the phase difference between two superconductors is n , their associated nonlocal odd -frequency pairing is the only type of intersuperconductor pair correlations. Finally, we show that these nonlocal odd -frequency Cooper pairs dominate the nonlocal conductance via crossed Andreev reflections, which constitutes a direct evidence of odd -frequency pairing.

Coherent light-matter interactions mediated by opto-magnetic phenomena like the inverse Faraday effect (IFE) are expected to provide a non-thermal pathway for ultrafast manipulation of magnetism on timescales as short as the excitation pulse itself. As the IFE scales with the spin-orbit coupling strength of the involved electronic states, photo-exciting the strongly spin-orbit coupled core-level electrons in magnetic materials appears as an appealing method to transiently generate large opto-magnetic moments. Here, we investigate this scenario in a ferrimagnetic GdFeCo alloy by using intense and circularly polarized pulses of extreme ultraviolet radiation. Our results reveal ultrafast and strong helicity-dependent magnetic effects which are in line with the characteristic fingerprints of an IFE, corroborated by ab initio opto-magnetic IFE theory and atomistic spin dynamics simulations.

Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to predict new materials, paving the way for more rapid material development for applications in energy storage and conversion, information technologies, sensors, actuators etc. Modeling magnets on different length scales (between a few Ångström and several micrometers) requires, however, approaches with very different mathematical formulations. Parameters defining the material in each formulation can be determined either by fitting experimental data or from theoretical calculations and there exists a well-established approach for obtaining model parameters for each length scale using the information from the smaller length scale. In this review, this approach will be explained step-by-step in textbook style with examples of successful scale-bridging modeling of different classes of magnetic materials from the research literature as well as based on results newly obtained for this review.

Long-wavelength near-infrared light-emitting diodes (NIR LEDs) with peak emission wavelengths beyond 900 nm are of critical importance for various applications including night vision, biomedical imaging, sensing and optical communications. However, the low radiance and poor operational stability of state-of-the-art long-wavelength NIR LEDs based on soft materials remain the most critical factors limiting their practical applications. Here we develop NIR LEDs emitting beyond 900 nm with improved performance through the rational manipulation of p doping in all-inorganic tin perovskites (CsSnI3) by retarding and controlling the crystallization process of perovskite precursors in tin-rich conditions. The resulting NIR LEDs exhibit a peak emission wavelength at 948 nm, high radiance of 226 W sr-1 m-2 and long operational half-lifetime of 39.5 h at a high constant current density of 100 mA cm-2. Our demonstration of efficient and stable NIR LEDs operating at high current densities may also open up new opportunities towards electrically pumped lasers. Controlling the intrinsic doping of lead-free perovskites enables near-infrared LEDs emitting at 948 nm with a peak radiance of 226 W sr-1 m-2 and a half-lifetime of 39.5 h.

We theoretically investigate the optically induced demagnetization of ferromagnetic FePt using the timedependent density functional theory (TDDFT). We compare the demagnetization mechanism in the perturbative and nonperturbative limits of light -matter interaction and show how the underlying mechanism of the ultrafast demagnetization depends on the driving laser intensity. Our calculations show that the femtosecond demagnetization in TDDFT is a longitudinal magnetization reduction and results from a nonlinear optomagnetic effect, akin to the inverse Faraday effect. The demagnetization scales quadratically with the electric field E in the perturbative limit, i.e., A M z proportional to E 2 . Moreover, the magnetization dynamics happens dominantly at even multiples n co 0 , ( n = 0 , 2 , ... ) of the pump -laser frequency co 0 , whereas odd multiples of co 0 do not contribute. We further investigate the demagnetization in conjunction to the optically induced change of electron occupations and electron correlations. Dynamical correlations within the Kohn -Sham local -density framework are shown to have an appreciable yet distinct effect on the amount of demagnetization depending on the laser intensity. Comparing the ab initio computed demagnetizations with those calculated from spin occupations, we show that electronic coherence plays a dominant role in the demagnetization process, whereas interpretations based on the time -dependent occupation numbers poorly describe the ultrafast demagnetization.

The spin dynamics within a chiral and achiral molecule was investigated. It was investigated through a diminishing periodic potential, depicting the molecules being dropped onto a substrate. Born-Oppenheimers approximation and a tight-binding model was used to describe the molecules. Moreover, Schrödingers equation was defined for the problem and an iterative approach was used to solve it. The results indicated an induced spin selectivity for the chiral molecule, which varied over time. In contrast, the achiral molecule exhibited weaker spin selectivity. This difference might lie in how the spin couples to the linear momentum in the different structures.

In this study, we investigate the influence of Cr-Cr distances on the magnetic properties of triangular lattice antiferromagnets through the lens of the recently synthesized Cr compounds LiCrSe2, LiCrTe2, and NaCrTe2. Our comprehensive analysis integrates existing magnetic structure data and new insights from muon spin rotation measurements, revealing a striking mutual influence between strongly correlated electrons and structural degrees of freedom in systems possessing very different magnetic properties despite having the same crystal symmetry. In particular, we delineate how Cr-Cr distances specifically dictate the magnetic behaviors of the triangular lattice antiferromagnets LiCrSe2, LiCrTe2, and NaCrTe2. By crafting phase diagrams based on these distances, we establish a clear correlation between the structural parameters and the magnetic ground states of these materials together with a wide variety of trivalent Cr triangular lattice layered magnets. Our analysis uncovers a transition range for in-plane and out-of-plane Cr-Cr distances that demarcates distinct magnetic behaviors, highlighting the nuanced role of lattice geometry in the spin-lattice interaction and electron correlation dynamics.

In the realm of multiferroicity in 2D magnets, whether magnetic and polar skyrmions can coexist within a single topological entity has emerged as an important question. Here, we study Janus 2D magnets CrInX3 (X=Se, Te) for a comprehensive investigation of the magnetic ground state, magnetic excited state, and corresponding ferroelectric polarization by first-principles electronic structure calculations and Monte Carlo simulations. Specifically, we have thoroughly elucidated the magnetic exchange mechanisms, and have fully exemplified the magnetic field dependence of the magnon spectrum. More importantly, our study reveals a previously unrecognized, remarkably large spin-spiral-induced ferroelectric polarization (up to 194.9 mu C/m(2)) in both compounds. We propose an approach to identify polar skyrmions within magnetic skyrmions, based on the observed direct correlation between spin texture and polarization density. Elucidating this correlation not only deepens our understanding of magnetic skyrmions but also paves the way for innovative research in the realm of multiferroic skyrmions.

Random vacancies in a graphene monolayer induce defect states that are known to form a narrow impurity band centered around zero energy at half filling. We use a space-resolved formulation of the quantum metric and establish a strong enhancement of the electronic correlations in this impurity band. The enhancement is primarily due to strong correlations between pairs of vacancies situated on different sublattices at anomalously large spatial distances. We trace the strong enhancement to both the multifractal vacancy wave functions, which ties the system exactly at the Anderson insulator transition for all defect concentrations, and preserving the chiral symmetry.

We investigate the topological phases that appear in an orbital version of the Benalcazar-Bernevig-Hughes (BBH) model in the presence of conventional spin-singlet s-wave superconductivity and with the possibility of tuning an in-plane magnetic field. We chart out the phase diagram by considering different boundary conditions, with the topology of the individual phases further examined by considering both the Wannier and entanglement spectra, as well as the Majorana polarization. For weak to moderate values of magnetic field and superconducting pairing amplitude, we find a second-order topological superconductor phase with eight zero-energy corner modes. Further increasing field or pairing, half of the corner states can be turned into zero-energy edge-localized modes, thus forming what we name hybrid-order phase. Then, we find two different putative first-order topological phases, a nodal and a nodeless phase, both with zero-energy flat bands localized along mirror-symmetric open edges. For the nodal phase, the flat bands are, as expected, localized between the nodes in reciprocal space, while in the nodeless phase, the zero-energy boundary flat band instead spans the whole Brillouin zone and appears disjoint from the fully gapped bulk spectrum. As a consequence, this model present several unexpected phases with unusual surface states that can be tuned via an external magnetic field.

Condensed matter systems are continuously subjected to dissipation, which often has adverse effects on quantum phenomena. We focus on the impact of dissipation on a superconducting Rashba nanowire. We reveal that the system can still host Majorana zero-modes (MZMs) with a finite lifetime in the presence of dissipation. Most interestingly, dissipation can also generate two kinds of dissipative boundary states: four robust zero-modes (RZMs) and two MZMs, in the regime where the non-dissipative system is topologically trivial. The MZMs appear via bulk gap closing and are topologically characterized by a winding number. The RZMs are not associated with any bulk states and possess no winding number, but their emergence is instead tied to exceptional points. Further, we confirm the stability of the dissipation-induced RZMs and MZMs in the presence of random disorder. Our study paves the way for both realizing and stabilizing MZMs in an experimental setup, driven by dissipation.

The heavy transition metal borides, carbides, and nitrides are still difficult to synthesize, and certain compositions are not even possible to stabilize. With the help of existing materials databases, we assemble 240 materials of chemical formula M2X, that we intend to investigate via density-functional theory (DFT). Our calculations demonstrate the stability of several novel compounds, which are highly likely to be synthesized in experiment, widening the potential applications as structural ceramics. The X site plays the primary role in determining the structural stability, with boron leading to many more stable ceramics than carbon and nitrogen. The chemical bonding is found to arise from a mixture of covalent bonding (M-X) and weak metallic bonding (M-M), which ensures varied elastic properties. Among the newly predicted materials, Tc2B, Os2B, and Os2C are shown to be ultra-incompressible. A low shear modulus makes these systems prone to plasticity, which leads to an interesting coexistence of hardness and ductility for novel Os2B and Os2C, as well as existing Mo2B and Mo2C. Chemically, replacing 4d with 5d elements is shown to enhance bulk and shear moduli, which could be used for hardness engineering by selective doping. This report lays the foundations for further experimental research on the mechanical merits of the late transition metal borides, carbides, and nitrides of chemical formula M2X.

We predict topological magnetic properties of B20 systems, that are organized in atomically thin multilayers. In particular, we focus on FeSi/CoSi / CoSi and FeSi/FeGe / FeGe superlattices with different numbers of layers and interface structures. We demonstrate that the absence of long-range magnetic order, previously observed in bulk FeSi and CoSi, is broken near the FeSi/CoSi / CoSi interface, where a magnetic state with a nontrivial topological texture appears. Using the Heisenberg and Dzyaloshinskii-Moriya (DM) interactions calculated from first principles, we perform finite-temperature atomistic spin dynamics simulations for up to 2 x 106 6 spins to capture the complexity of noncollinear textures. Our simulations predict the formation of antiskyrmions in a [001]-oriented FeSi/CoSi / CoSi multilayer, intermediate skyrmions in a [111]-oriented FeSi/CoSi / CoSi system, and Bloch skyrmions in the FeSi/FeGe / FeGe (001) system, with a size between 7 and 37 nm. These varieties of topological magnetic textures in the studied systems can be attributed to the complex asymmetric structure of the DM matrix, which is different from previously known magnetic materials. We demonstrate that through structural engineering both ferromagnetic and antiferromagnetic skyrmions can be stabilized, where the latter are especially appealing for applications due to the zero skyrmion Hall effect. The proposed B20 multilayers show a potential for further exploration and call for experimental confirmation.

The emergence of Majorana bound states in finite length superconductor-semiconductor hybrid systems has been predicted to occur in the form of oscillatory energy levels with parity crossings around zero energy. Each zero-energy crossing is expected to produce a quantized zero-bias conductance peak but several studies have reported conductance peaks pinned at zero energy over a range of Zeeman fields, whose origin, however, is not clear. In this work, we consider superconducting systems with spin-orbit coupling under a Zeeman field and demonstrate that non-Hermitian effects, due to coupling to ferromagnet leads, induce zero-energy pinning of Majorana and trivial Andreev bound states. We find that this zero-energy pinning effect occurs due to the formation of non-Hermitian spectral degeneracies known as exceptional points, whose emergence can be controlled by the interplay of non-Hermiticity, the applied Zeeman field, and chemical potentials. Moreover, depending on the non-Hermitian spatial profile, we find that non-Hermiticity changes the single point Hermitian topological phase transition into a flattened zero energy line bounded by exceptional points from multiple low energy levels. This seemingly innocent change notably enables a gap closing well below the Hermitian topological phase transition, which can be in principle simpler to achieve. Furthermore, we reveal that the energy gaps separating Majorana and trivial Andreev bound states from the quasicontinuum remain robust for the values that give rise to the zero-energy pinning effect. While reasonable values of non-Hermiticity can be indeed beneficial, very strong non-Hermitian effects can be detrimental as it might destroy superconductivity. Our findings can be therefore useful for understanding the zero-energy pinning of trivial and topological states in Majorana devices.

Hybrid organic-inorganic perovskites (HOIPs) are promising candidates for next-generation photovoltaic materials. However, there is a debate regarding the impact of interactions between the organic center and the surrounding inorganic cage on the solar cell's high diffusion lengths. It remains unclear whether the diffusion mechanism is consistent across various halide perovskite families and how light illumination affects carrier lifetimes. The focus is on ion kinetics of (CH3NH3)PbX3 (X = Br, Cl) perovskite halide single crystals. Muon spectroscopy (mu+SR)is employed to investigate the fluctuations and diffusion of ions via the relaxation of muon spins in local nuclear field environments. Within a temperature range of 30-340 K, ion kinetics are studied with and without white-light illumination. The results show a temperature shift of the tetragonal-orthorhombic phase transition on the illuminated samples, as an effect of increased organic molecule fluctuations. This relation is supported by density functional theory (DFT) calculations along the reduction of the nuclear field distribution width between the phase transitions. The analysis shows that, depending on the halide ion, the motional narrowing from H and N nuclear moments represents the molecular fluctuations. The results demonstrate the importance of the halide ion and the effect of illumination on the compound's structural stability and electronic properties.

For noninteracting particles confined in a constant volume, the temperature derivative of the local energy assumes negative values in thermodynamic equilibrium at low temperatures. This peculiar behavior may entail the misleading unphysical conclusion that the local heat capacity is negative. However, we show that temperature-dependent density variations of confined particles induce an energy selective particle transport within the domain, here called temperature-induced quantum migration. This macroscopic quantum phenomenon causes a redistribution of local heat and ensures a non-negative local heat capacity. Moreover, it induces local heating and cooling effects and a massive overshoot in local heat capacity. The quantum migration also builds up the thermal part of confinement energy, manifesting in an excess global heat capacity. Analyzing the local energy fluctuations shows that the linear relationship between heat capacity and fluctuations is broken at the local scale.

The exceptional photophysical and electronic properties of 2D hybrid perovskites possess potential applications in the field of solar energy harvesting. The present work focuses on the two systems, exhibiting the Dion–Jacobson phase of 2D perovskite consisting of methylammonium (MA) and formamidinium (FA) cations at A-site and 3-(aminomethyl)pyridinium (3AMPY) as ring-shaped organic spacer. Altering A-site cations creates a distortion of inorganic layers and hydrogen bond interactions. It has been noted that the angles of Pb–I–Pb and I–Pb–I are more symmetric (close to 180°) for (3AMPY)(MA)Pb2I7 compared to (3AMPY)(FA)Pb2I7 and result in increase of bandgap from 1.51 to 1.58 eV. This further leads to a significant difference in Rashba splitting energy under the influence of spin-orbit coupling effects, where the highest splitting (36 meV) is calculated for conduction band edge of the (3AMPY)(FA)Pb2I7, suggesting the promising applications toward spintronics. The calculated absorption spectra cover the range from 300 to 450 nm, indicating significant optical activity of 2D (3AMPY)(MA)Pb2I7 and (3AMPY)(FA)Pb2I7 in the visible and ultraviolet regions, which bodes well for their application in advanced optoelectronic devices. The bandgap and high absorption coefficients present more than 30% of theoretical power conversion efficiency for both systems, as calculated from the spectroscopic-limited maximum efficiency.

The theoretical calculation of the interaction of electromagnetic radiation with matter remains a challenging problem for contemporary ab initio electronic structure methods, in particular, for x-ray spectroscopies. This is not only due to the strong interaction between the core hole and the photoexcited electron, but also due to the elusive multiplet effects that arise from the Coulomb interaction among the valence electrons. In this work we report a method based on density functional theory in conjunction with multiplet ligand-field theory to investigate various core-level spectroscopies, in particular, x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD). The developed computational scheme is applied to the L 2 , 3 XAS and XMCD edges of magnetite (Fe 3 O 4 ) as well as cobalt ferrite (CoFe 2 O 4 ) and nickel ferrite (NiFe 2 O 4 ). The results are in overall good agreement with experimental observations, both regarding the XAS L 2 / L 3 branching ratio, the peak positions, as well as the relative intensities. The agreement between theory and experiment is equally good for XAS and the XMCD spectra, for all studied systems. The results are analyzed in terms of e g and t 2 g orbital contribution, and the robustness of the spectra with regard to the uncertainties of the Slater parameters is investigated. The analysis also highlights the strong effect of the 2 p -3 d interaction in x-ray spectroscopy.

Transition metal trichalcogenides (TMTCs) offer remarkable opportunities for tuning electronic states through modifications in chemical composition, temperature, and pressure. Despite considerable interest in TMTCs, there remain significant knowledge gaps concerning the evolution of their electronic properties under compression. In this study, we employ experimental and theoretical approaches to comprehensively explore the high-pressure behavior of the electronic properties of TiS3, a quasi-one-dimensional (Q1D) semiconductor, across various temperature ranges. Through high-pressure electrical resistance and magnetic measurements at elevated pressures, we uncover a distinctive sequence of phase transitions within TiS3, encompassing a transformation from an insulating state at ambient pressure to the emergence of an incipient superconducting state above 70 GPa. Our findings provide compelling evidence that superconductivity at low temperatures of ∼2.9 K is a fundamental characteristic of TiS3, shedding new light on the intriguing high-pressure electronic properties of TiS3 and underscoring the broader implications of our discoveries for TMTCs in general.

Lead-free halide double perovskites (HDPs) have emerged as a new generation of thermochromic materials. However, further materials development and mechanistic understanding are required. Here, a highly stable HDP Cs2NaFeCl6 single crystal is synthesized, and its remarkable and fully reversible thermochromism with a wide color variation from light-yellow to black over a temperature range of 10 to 423 K is investigated. First-principles, density functional theory (DFT)-based calculations indicate that the thermochromism in Cs2NaFeCl6 is an effect of electron-phonon coupling. The temperature sensitivity of the bandgap in Cs2NaFeCl6 is up to 2.52 meVK(-1) based on the Varshni equation, which is significantly higher than that of lead halide perovskites and many conventional group-IV, III-V semiconductors. Meanwhile, this material shows excellent environmental, thermal, and thermochromic cycle stability. This work provides valuable insights into HDPs' thermochromism and sheds new light on developing efficient thermochromic materials.

In the field of sustainable energy storage systems, zinc-ion batteries (ZIB) employing aqueous electrolytes have emerged as viable successors to the widely used lithium-ion batteries, attributed to their cost-effectiveness, environmental friendliness, and intrinsic safety features. Despite these advantages, the performance of ZIBs is significantly hindered by the scarcity of suitable cathode materials, positioning manganese zinc oxide (ZnMn2O4) as a potential solution. In this study, we describe the ZnMn2O4 (ZMO) compound focusing on its properties variations during Zn extraction and potential battery applications. For the sake of comparison, we also analyze the same properties of the LiMn2O4 in its tetragonal phase (TLMO), for the first time, motivated by a recent discovery that the substitution of Zn ions by Li in ZMO forms isostructural TLMO compound at room temperature. The study was conducted within the density functional theory (DFT) framework, where the structural, electronic, magnetic, electrochemical, and spectroscopic properties of ZMO and TLMO are investigated under various conditions. Although both systems crystallize in tetragonal structures, they demonstrate distinct electronic and magnetic properties due to different oxidation states of the Mn. Computationally optimized lattice parameters align closely with experimental values. The TLMO exhibits a narrower band gap compared to ZMO, indicating enhanced electrical conductivity. In addition, TLMO presented a lower diffusion energy barrier than ZMO, indicating better ionic conductivity. To evaluate the potential application of these materials in battery technologies, we further explored their volume changes during charging/discharging cycles, simulating Zn or Li ions extraction. TLMO underwent a significant volume contraction of 5.8% upon complete Li removal, while ZMO experienced a more pronounced contraction of 12.5% with full Zn removal. By adjusting ion extraction levels, it is possible to reduce thes

Van der Waals (vdW) magnets are promising, because of their tunable magnetic properties with doping or alloy composition, where the strength of magnetic interactions, their symmetry, and magnetic anisotropy can be tuned according to the desired application. However, so far, most of the vdW magnet-based spintronic devices have been limited to cryogenic temperatures with magnetic anisotropies favoring out-of-plane or canted orientation of the magnetization. Here, we report beyond room-temperature lateral spin-valve devices with strong in-plane magnetization and spin polarization of the vdW ferromagnet (Co0.15Fe0.85)5GeTe2 (CFGT) in heterostructures with graphene. Density functional theory (DFT) calculations show that the magnitude of the anisotropy depends on the Co concentration and is caused by the substitution of Co in the outermost Fe layer. Magnetization measurements reveal the above room-temperature ferromagnetism in CFGT and clear remanence at room temperature. Heterostructures consisting of CFGT nanolayers and graphene were used to experimentally realize basic building blocks for spin valve devices, such as efficient spin injection and detection. Further analysis of spin transport and Hanle spin precession measurements reveals a strong in-plane magnetization with negative spin polarization at the interface with graphene, which is supported by the calculated spin-polarized density of states of CFGT. The in-plane magnetization of CFGT at room temperature proves its usefulness in graphene lateral spin-valve devices, thus revealing its potential application in spintronic technologies.

Modern computational techniques that use a combination of electronic structure calculations, adaptive genetic algorithms, and machine learning data analysis have been recently predicting many new unknown structures that may exhibit desired physical properties. Yet, most of these theoretically discovered structures belong to the realm of virtual phase space, and the great challenge to experimentally observe them still remains. Based on the example of the C36 Laves phase in a Co-Fe-Ta system, we demonstrate a practical route to design and produce a material with desired properties.

The recent advances in the synthesis of 2D magnetic materials have raised hopes for their potential use in next-generation spintronics devices. These candidates, however, still possess relatively low magnetic transition temperatures and small magnetic anisotropy energies to achieve efficient functionality. Aiming to find high-performance 2D magnetic crystals, the authors predict Mn2Mg2X5 (X = S, Se) as a novel family of 2D ferromagnets with half-metallic electronic properties. A single-channel spin bandgap of ∼2 eV makes them suitable for spin-filtering applications. Their easy-plane magnetic anisotropy is relatively high, especially in the case of Mn2Mg2Se5 (MAE = 1.46 meV/Mn). Furthermore, the magnetic transition temperature of these compounds is relatively high ( TC ∼200 K) compared to those of most synthesized 2D magnetic compounds. The existence of nonmagnetic van der Waals analogs of these compounds, such as Al2Mg2Se5 , accompanied by their energy, dynamic, thermal, and mechanical stability, suggest that they have a good probability of being synthesized.

We examine the response of the Fermi arc in the context of quasiparticle interference (QPI) with regard to a localized surface impurity on various three-dimensional Weyl semimetals (WSMs). Our study also reveals the variation of the local density of states (LDOS), obtained by Fourier transforming the QPI profile, on the two-dimensional surface. We use the T-matrix formalism to numerically (analytically and numerically) capture the details of the momentum space scattering in QPI (real-space decay in LDOS), considering relevant tight-binding lattice and/or low-energy continuum models modeling a range of different WSMs. In particular, we consider multi-WSM (mWSM), hosting multiple Fermi arcs between two opposite chirality Weyl nodes (WNs), where we find a universal 1/r decay (r measuring the radial distance from the impurity core) of the impurity-induced LDOS, irrespective of the topological charge. Interestingly, the inter-Fermi arc scattering is only present for triple WSMs, where we find an additional 1/r3 decay as compared to double and single WSMs. The untilted single (double) [triple] WSM shows a straight line (leaf-like) [oval-shaped] QPI profile. The above QPI profiles are canted for hybrid WSMs where type-I and type-II Weyl nodes coexist; however, hybrid single WSM demonstrates strong nonuniformity, unlike the hybrid double and triple WSMs. We also show that the chirality and the positions of the Weyl nodes imprint marked signatures in the QPI profile. This allows us to distinguish between different WSMs, including the time-reversal-broken WSMs from the time-reversal-invariant WSM, even though both of the WSMs can host two pairs of Weyl nodes. Our study can thus shed light on experimentally obtainable complex QPI profiles and help differentiate different WSMs and their surface band structures.

Using ab initio density functional theory with static mean-field correlations, we calculate the Heisenberg and Dzyaloshinskii-Moriya interactions (DMI) for an atomistic spin Hamiltonian for the lacunar spinel, GaV4S8. The parameters describing these interactions are used in atomistic spin dynamics and micromagnetic simulations. The magnetic properties of the lacunar spinel GaV4S8, a material well-known from experiment to host magnetic skyrmions of Neel character, are simulated with these ab initio calculated parameters. The Dzyaloshinskii-Moriya contribution to the micromagnetic energy is a sum of two Lifshitz invariants, supporting the formation of Neel skyrmions and its symmetry agrees with what is usually expected for C-3 nu-symmetric systems. There are several conclusions one may draw from this work. One concerns the quantum nature of the magnetism, where we show that the precise magnetic state of the V-4 cluster is crucial for understanding quantitatively the magnetic phase diagram. In particular, we demonstrate that a distributed-moment state of each V4 cluster explains well a variety of properties of GaV4S8, such as the band gap, observed Curie temperature and especially the stability of Neel skyrmions in the experimentally relevant temperature and magnetic-field range. In addition, we find that electronic correlations change visibly the calculated value of the DMI.

A change of orbital state alters the coupling between ions and their surroundings drastically. Orbital excitations are hence key to understand and control interaction of ions. Rare-earth elements with strong magneto-crystalline anisotropy (MCA) are important ingredients for magnetic devices. Thus, control of their localized 4f magnetic moments and anisotropy is one major challenge in ultrafast spin physics. With time-resolved x-ray absorption and resonant inelastic scattering experiments, we show for Tb metal that 4f-electronic excitations out of the ground-state multiplet occur after optical pumping. These excitations are driven by inelastic 5d-4f-electron scattering, altering the 4f-orbital state and consequently the MCA with important implications for magnetization dynamics in 4f-metals and more general for the excitation of localized electronic states in correlated materials.

Identifying the microscopic nature of non-equilibrium energy transfer mechanisms among electronic, spin, and lattice degrees of freedom is central to understanding ultrafast phenomena such as manipulating magnetism on the femtosecond timescale. Here, we use time- and angle-resolved photoemission spectroscopy to go beyond the often-used ensemble-averaged view of non-equilibrium dynamics in terms of quasiparticle temperature evolutions. We show for ferromagnetic Ni that the non-equilibrium electron and spin dynamics display pronounced variations with electron momentum, whereas the magnetic exchange interaction remains isotropic. This highlights the influence of lattice-mediated scattering processes and opens a pathway toward unraveling the still elusive microscopic mechanism of spin-lattice angular momentum transfer.

We investigate the impact of non-collinear dual optical excitation on magnetization precession in a permalloy thin film using two ultrashort laser pulses. By analyzing the magnetization dynamics using time-resolved magneto-optical methods, we find that excitation with two ultrashort optical pulses introduces a long-lasting modification of the electron system, as indicated by a sizable decrease in the precession frequency and a significant increase (approximately 25%) in the decay time. Our results reveal that the observed effect strongly depends on the respective polarizations of the two excitation pulses and the time delay between the two optical pulses. Our findings indicate the occurrence of a nonlinear opto-spin effect during photoexcitation with two interfering optical pulses, which can potentially be observed in various materials and at different photon wavelengths.

Solution-processable semiconductors with antiferromagnetic (AFM) order are attractive for future spintronics and information storage technology. Halide perovskites containing magnetic ions have emerged as multifunctional materials, demonstrating a cross-link between structural, optical, electrical, and magnetic properties. However, stable optoelectronic halide perovskites that are antiferromagnetic remain sparse, and the critical design rules to optimize magnetic coupling still must be developed. Here, we combine the complementary magnetometry and electron-spin-resonance experiments, together with first-principles calculations to study the antiferromagnetic coupling in stable Cs2(Ag:Na)FeCl6 bulk semiconductor alloys grown by the hydrothermal method. We show the importance of nonmagnetic monovalence ions at the BI site (Na/Ag) in facilitating the superexchange interaction via orbital hybridization, offering the tunability of the Curie-Weiss parameters between -27 and -210 K, with a potential to promote magnetic frustration via alloying the nonmagnetic BI site (Ag:Na ratio). Combining our experimental evidence with first-principles calculations, we draw a cohesive picture of the material design for B-site-ordered antiferromagnetic halide double perovskites.

Despite decades of research, the role of the lattice and its coupling to the magnetisation during ultrafast demagnetisation processes is still not fully understood. Here we report on studies of both explicit and implicit lattice effects on laser induced ultrafast demagnetisation of bcc Fe and fcc Co. We do this using atomistic spin- and lattice dynamics simulations following a heat-conserving three-temperature model. We show that this type of Langevin-based simulation is able to reproduce observed trends of the ultrafast magnetization dynamics of fcc Co and bcc Fe. The parameters used in our models are all obtained from electronic structure theory, with the exception of the lattice dynamics damping term, where a range of parameters were investigated. It was found that while the explicit spin-lattice coupling in the studied systems does not impact the demagnetisation process notably, the lattice damping has a large influence on the details of the magnetization dynamics. The dynamics of Fe and Co following the absorption of a femtosecond laser pulse are compared with previous results for Ni and similarities and differences in the materials' behavior are analysed. For all elements investigated so far with this model, we obtain a linear relationship between the value of the maximally demagnetized state and the fluence of the laser pulse , which is in agreement with experiments. Moreover, we demonstrate that the demagnetization amplitude is largest for Ni and smallest for Co. This holds over a wide range of the reported electron-phonon couplings, and this demagnetization trend is in agreement with recent experiments.

This study investigates the magnetocaloric potential of the Al50Cr21-xMn17+xCo12 (x=0, 4, 8 at%) high-entropy alloy (HEA) series using integrated experimental and theoretical approaches. Structural analysis by X-ray diffraction and scanning electron microscopy indicate a dual phase containing B2 and body-centered cubic (BCC) structures. Magnetic characterization shows an approximately linear decrease in saturation magnetization and Curie temperature with increasing Cr content. Curie temperatures calculated by Monte Carlo simulations suggest that the measured magnetic properties originate from the B2 phase rather than the BCC phase. The enhanced magnetocaloric effect with decreasing Cr content highlights the attractiveness of HEAs in magnetocaloric applications.

Using first-principles techniques, we study the structural, magnetic, and electronic properties of (111)-oriented (LaMnO3)2n |(SrMnO3)n superlattices of varying thickness (n = 2, 4, 6). We find that the properties of the thinnest superlattice (n = 2) are similar to the celebrated half-metallic ferromagnetic alloy La2/3Sr1/3MnO3, with quenched Jahn-Teller distortions. At intermediate thickness (n = 4), the a-a-a- tilting pattern transitions to the a-a-c+ tilting pattern, driven by the lattice degrees of freedom in the LaMnO3 region. The emergence of the Jahn-Teller modes and the spatial extent needed for their development play a key role in this structural transition. For the largest thickness considered (n = 6), we unveil an emergent separation of Jahn-Teller and volume-breathing orders in the ground-state structure with the a-a-c+ tilting pattern, whereas it vanishes in the antiferromagnetic configurations. The ground state of all superlattices is half-metallic ferromagnetic, not affected by the underlying series of structural transitions. Overall, these results outline a thickness-induced crossover between the physical properties of bulk La2/3Sr1/3MnO3 and bulk LaMnO3.

We explore the possibilities for spin-singlet superconductivity in newly discovered altermagnets. Investigating d-wave altermagnets, we show that finite-momentum superconductivity can easily emerge in altermagnets even though they have no net magnetization, when the superconducting order parameter also has d-wave symmetry with nodes coinciding with the altermagnet nodes. Additionally, we find a rich phase diagram when both altermagnetism and an external magnetic field are considered, including superconductivity appearing at high magnetic fields from a parent zero-field normal state.

This thesis explores the characterization of magnetocaloric materials from first-principles calculations, emphasizing entropy variation associated with the magnetocaloric effect. The study happens in the context of the search for new magnetocaloric materials to be applied in domestic magnetic refrigerators, as environmentally friendly and energy-efficient alternatives to conventional vapor-compression devices. The study involves benchmarking entropy calculations in systems like FeRh, which exhibits a first-order metamagnetic transition, and Gd, with a second-order ferromagnetic-paramagnetic transition. Different levels of approximations are examined and compared against experimental data, highlighting the need to distinguish between first-order and second-order transitions in the approach taken. The tests underscore the necessity of calculating vibrational and elastic properties for both phases to accurately calculate the entropy variation. This insight is applied in the study of Mn0.5Fe0.5NiSi0.9Al0.05, with results consistent with experimental data. Furthermore, the relationship between structural changes and magnetic properties is investigated, in particular for pressure-induced polymorphs in Gd and the phase transition in Mn0.5Fe0.5NiSi0.95Al0.05. In the case of Gd, it was shown that variations in magnetic ordering temperature under pressure could be explained through a model based on the formation and accumulation of stacking faults. For the Mn0.5Fe0.5NiSi0.95Al0.05 system, the adoption of a magnetic composite model, in conjunction with experimental data, allowed to determine that the magnetostructural transition in these compounds is predominantly driven by the lattice subsystem. The results positively confirm the feasibility of using first-principles entropy estimates as an effective screening tool in high-throughput studies for magnetocaloric materials. A promising workflow is proposed, demonstrating potential in its initial results. Through comparison wit

The ability to study materials is essential in many areas. With advancements in technology, it is now possible to study atomic transitions in detail. This paper investigates two factors, bandwidth and selectivity, when examining different reactions. Specifically, it explores how the duration of the laser pulse affects the width of energies and selectivity when studying transitions. This is done using a simulation of femto- and attosecond pulses that are modeled by a Morlet wavelet.These pulses were then Fourier transformed to analyze the width of energies contained in that pulse, in accordance with Heisenberg’s uncertainty principle. Fermi’s golden rule and a table of electron bindingenergies were used to qualitatively assess selectivity. Results show that a 1 fs pulse corresponds to about 1 eV in FWHM energy and a 1 as pulse corresponds to about 1000 eV in FWHM energy. Selectivity generally decreases with increasing bandwidth due to multiple transitions coupling but improves when the coupling of a specific transition is dominant. The density of states also impacts selectivity; higher densities reduce selectivity, while lower densities enhance it., Möjligheten att studera material är väsentlig inom många områden. Med teknologiska framsteg är det nu möjligt att studera atomära övergångar i detalj. Denna uppsats undersöker två faktorer, bandbredd och selektivitet, vid använding av ultra-korta laser pulser under studering av material. Specifikt utforskas hur varaktigheten av laserpulsen påverkar energibredden och selektiviteten vid studier av övergångar. Detta görs med hjälp av en simulering av femto- och attosekundspulser som modelleras med en Morlet-wavelet. Dessa pulser Fouriertransformeras sedan analyseras energibredden som finns i pulsen, i enlighet med Heisenbergs osäkerhetsprincip. Fermis gyllene regel och en tabell över elektronens bindingsenergier används för att kvalitativt bedöma selektiviteten. Resultet visar att en puls på 1 fs motsvarar ungefär 1 eV i FWHM-energi och en puls på 1 as motsvarar ungefär 1000 eV i FWHM-energi. Selektiviteten minskar generellt med ökande bandbredd på grund av multipla övergångskopplingar, men förbättras när kopplingen av en specifik övergång är dominerande. Tillståndstätheten påverkar också selektiviteten; högre täthet minskar selektiviteten, medan lägre täthet ökar den.

Spin glass is a magnetic state characterized by several intriguing features such as disorder, frustration, and aging. The term ”spin glass”is derived from the disorder of atomic positions in ordinary windowglass, whereas, in spin glasses, it is the magnetic moments that are disordered. Building on previous investigations of the phase transitionsin the low-temperature region of neodymium, this study explores thepotential existence of a spin glass phase in the low and intermediate temperature regions. The Uppsala atomistic spin dynamics (UppASD) simulations were employed to produce phase diagrams andautocorrelation functions. Additionally, the input parameters of theUppASD software were examined to identify a configuration that minimizes computational time while maintaining accuracy. The autocorrelation functions are compared to the Edwards-Anderson model of a spin glass, as well as ferromagnetic and anti-ferromagnetic systems.Our UppASD simulations revealed glassy features in neodymium below 3.5 K and anti-ferromagnetic behavior at higher temperatures,which proved challenging to characterize., Spinnglas är ett magnetiskt tillstånd som kännetecknas av flera intressanta egenskaper; oordning, frustration och åldrande. Namnet spinnglas kommer från oordningen i atomstrukturen som man finner i fönsterglas, medan det i spinnglas är de magnetiska momenten som är oordnade. Denna rapport bygger på ett tidigare arbete som undersökte hur fasdiagramet ser ut för neodym vid låga temperaturer. I denna rapport undersöktes det om det finns spinnglas-tillstånd i neodym vid temperaturer mellan 0 och 20 K. Detta genomfördes genom att neodym simulerades med hjälp av beräkningskoden Uppsala Atomic Spin Dynamics (UppASD) för att producera fasdiagram och autokorrelationsfunktioner. En del av arbetet omfattade även att undersöka UppASD-mjukvaran för att hitta en konfiguration som minimerar körtiden men samtidigt ger tillräckligt noggranna resultat. Autokorrelationsfunktionerna jämfördes med Edwards-Anderson modellen för ett spinnglas, samt med ferromagnetiska och anti-ferromagnetiska tillstånd. UppASD-simulationerna visade på glasiga egenskaper vid temperaturer under 3.5 K. Vid högre temperaturer visade simulationerna på ett anti-ferromagnetiskt tillstånd, som också var svårt att karakterisera.

The study of magnons is an essential part of combining quantum information science and spintronics, allowing for the investigation of quantum properties such as entanglement in solid-state devices. Magnons are commonly described using the theory of T. Holstein and H. Primakoff, associating the spin operators with bosonic creation and annihilation operators. The quantum mechanical properties inherent to this description are the commutation relations. These relations must be conserved under transformation of the basis. This requires the application of pseudo-unitary transformations U (p, q) when studying the magnon eigenspectrum for example. Depending on the system at hand, the groups U (1, 1) and U (2, 2) are of particular interest and will be the focus of this work. We present a general formalism that leads to a representation of pseudo-unitary matrices via their self-adjoint elements. We apply this representation in examples involving magnons in antiferromagnets to find an explicit picture in connection to material properties. Finally, we explore numerical methods for determining magnon energies and compare them to the analytical counterpart.

We explore the impact of optical excitation using two interfering ultrashort optical pulses on ultrafast magnetization dynamics. Our investigation focuses on Pt/Co/Pt multilayers and TbCo alloy samples, employing a dual pump approach. We observe significant variations in the dynamics of magnetization suppression and subsequent recovery when triggered with two optical pulses of the same polarization-essentially meeting conditions for interference. Conversely, dynamics triggered with cross-polarized pump beams exhibit expected similarity to that triggered with a single pulse. Delving into the underlying physical processes contributing to laser-induced demagnetization and recovery dynamics, we find that our current understanding cannot elucidate the observed trends. Consequently, we propose that optical excitation with interfering light possesses the capacity to induce long-lasting alterations in the dynamics of angular momentum.

Strain engineering is a versatile method to boost the carrier mobility of two-dimensional materials-based electronics and optoelectronic devices. In addition, strain is ubiquitous during device fabrication via material deposition on a substrate with a different lattice structure. Here, we show that the polarization properties of the harmonics in graphene under uniaxial strain are strongly, yet differently affected in the lower and higher orders. The polarization plane of the lower-order emitted harmonics is rotated-a manifestation of Faraday rotation due to the broken symmetry planes. In contrast, we observe elliptically polarized higher-order harmonics due to the intricate interplay of the interband and intraband electron dynamics. The implications of these findings are twofold: First, we show how the rotation of the polarization plane of the lower-order harmonics can be used as a probe to characterize the strain's nature, strength, and angle. Second, we demonstrate how strain engineering can be used to alter the polarization properties of higher-order harmonics, relevant for applications in ultrafast chiral-sensitive studies. Our research opens a promising avenue for strain-tailored polarization properties of higher-order harmonics in engineered solids.

Electron-correlation-driven phonon soft modes have been recently reported in the antiferromagnetic kagome FeGe compound and associated with the observed charge density wave (CDW). In this paper, we present a systematic investigation of the CDW origin in the context of the ab initio lattice dynamics study. Performing the group theory analysis of the aforementioned soft modes, we found that the stable structure has the Immm symmetry and can be achieved by shifts of Ge atoms. The occurrence of two soft modes induces the first-order phase transition, which leads to the CDW order. Additionally, we show that the final structure realizes a distorted honeycomb Ge lattice, as well as a nonflat kagome-like Fe net. For completeness, we present the electronic properties calculations. From the theoretical STM topography simulation, we indicate that the observed CDW occurs in the deformed honeycomb Ge sublattice.

Understanding the dynamics of electron-phonon and phonon-phonon interactions is important to unravel the complex behavior of materials subject to ultrafast laser excitation. We report the results of studying these interactions in femtosecond laser-excited tungsten (W) using the technique of ultrafast electron diffuse scattering (UEDS). By tracking changes of diffuse scattering signal over time, we resolve the dynamics of phonon populations across the Brillouin zone in W. Our results shed light on both electron-phonon and phonon-phonon coupling dynamics in W [Mo et al. Science Advances 10, eadk9051 (2024)]. This paper outlines the fundamental principle behind the UEDS technique, provides a brief overview of the experimental setup, and presents selected results of time-resolved diffuse scattering patterns.

Theoretical investigation of hydrogenation processes has applied to magnesium diborides under ambient conditions, which identified two structurally stable phases, i.e, Mg4B6H2 4 B 6 H 2 and Mg4B4H4. 4 B 4 H 4 . These identifications were evaluated through assessments of their lattice dynamics stability using density functional perturbation theory. Both phases exhibit metallic behavior within their electronic band structures. Our findings showcase the significant impact of anisotropic Migdal-Eliashberg calculations, enhancing the superconducting properties within this system and resulting in a notably higher T c of 34 K. Mg4B4H4 4 B 4 H 4 exhibits superconductivity with a T c of 17 K under atmospheric conditions, as determined by anisotropic Migdal-Eliashberg calculations. Our study underscores the wide range of structural variations achievable through the hydrogenation of MgB2 2 and highlights the crucial importance of hydrogen atom placement within these structures. In addition, the calculation result indicates the influence of band dispersion characteristics on Fermi velocity, a factor attributed to both anharmonicity and harmonicity, which plays a pivotal role in determining the superconducting properties of these materials.

Laser interaction with a metal excites electrons into a non-equilibrium state after which the path back to equilibrium is determined by the scattering of electrons and phonons. We present a computational study of such a process in a metallic system showing the role of electron-phonon and phonon-phonon coupling. Our modelling approach incorporates realistic momentum resolved electron-phonon coupling in a classical molecular dynamics simulation. In addition, the phonon-phonon scattering is controlled by varying the anharmonicity of the interatomic potential. Our results show that both electron-phonon and phonon-phonon couplings are important in order to match experimental measurements.

Exploring superconducting materials stands as a pivotal pursuit in condensed matter physics, particularly, the investigation of superconductivity in two-dimensional metal hydrides is of paramount importance due to its intriguing nature. Our study focuses on elucidating the metallic state of van der Waals layered TM-H (TM = Ti, Zr, Hf) compounds, a key factor in predicting their superconducting (SC) characteristics. Leveraging an evolutionary algorithm rooted in density functional theory, we predicted the structures of hydrides, including Ti2H2, Ti2H4, Zr2H2, Zr2H4, Zr2H5, Hf2H2, Hf2H4, Hf2H5, and determined their energetically stable structures. Along with exploring the potential for SC, we conducted a comprehensive examination of relevant electronic properties. A significant aspect addressed was the influence of anharmonic phonon properties in determining the stochastic self-consistent harmonic approximation. These findings underscore the pivotal role of anharmonicity in determining the SC of two-dimensional metal hydrides.