Search

Two essential ingredients for the quantum anomalous Hall (QAH) effect, i.e. topological and magnetic orders, can be combined by doping magnetic ions into a topological insulator (TI) film. Through this approach, the QAH effect has been realized in chromium (Cr)- and/or vanadium (V)-doped TI (Bi,Sb)2Te3 thin films. In this work, we synthesize both V- and Cr-doped Bi2Te3 thin films with controlled dopant concentration using molecular beam epitaxy (MBE). By performing magneto-transport measurements, we find that both systems show an unusual but yet similar ferromagnetic response with respect to magnetic dopant concentration, specifically the Curie temperature does not increase monotonically but shows a local maximum at a critical dopant concentration. Our angle-resolved photoemission spectroscopy (ARPES) measurements show that the Cr/V doping introduces hole carriers into Bi2Te3, which consequently move the chemical potential toward the charge neutral point. In addition, the Cr/V doping also reduces the spin-orbit coupling of Bi2Te3 which drives it from a nontrivial TI to a trivial semiconductor. The unusual ferromagnetic response observed in Cr/V-doped Bi2Te3 thin films is attributed to the dopant-concentration-induced magnetic exchange interaction, which displays the evolution from the van Vleck-type ferromagnetism in a nontrivial magnetic TI to the Ruderman-Kittel-Kasuya-Yosida (RKKY)-type ferromagnetism in a trivial diluted magnetic semiconductor. Our work provides insights into the ferromagnetic properties of magnetically doped TI thin films and facilitates the pursuit of high-temperature QAH effect., 17 pages, 4 figures. Comments are welcome

The quantum spin liquid candidate 𝜅-(BEDT-TTF)2Cu2(CN)3 has been established as the prime example of a genuine Mott insulator that can be tuned across the first-order insulator–metal transition either by chemical substitution or by physical pressure. Here, we explore the superconducting state that occurs at low temperatures, when both methods are combined, i.e., when 𝜅-[(BEDT-TTF)1-𝑥(BEDT-STF)𝑥]2Cu2(CN)3 is pressurized. We discovered superconductivity for partial BEDT-STF substitution with x = 0.10–0.12 even at ambient pressure, i.e., a superconducting state is realized in the range between a metal and a Mott insulator without magnetic order. Furthermore, we observed the formation of a superconducting dome by pressurizing the substituted crystals; we assigned this novel behavior to disorder emanating from chemical tuning., Deutsche Forschungsgemeinschaft

Alkali-doped fullerides are strongly correlated organic superconductors that exhibit high transition temperatures, exceptionally large critical magnetic fields, and a number of other unusual properties. The proximity to a Mott insulating phase is thought to be a crucial ingredient of the underlying physics and may also affect precursors of superconductivity in the normal state above TC. We report on the observation of a sizable magneto-thermoelectric (Nernst) effect in the normal state of K3C60, which displays the characteristics of superconducting fluctuations. This nonquasiparticle Nernst effect emerges from an ordinary quasiparticle background below a temperature of 80 K, far above TC = 20 K. At the lowest fields and close to TC, the scaling of the effect is captured by a model based on Gaussian fluctuations. The behavior at higher magnetic fields displays a symmetry between the magnetic length and the correlation length of the system. The temperature up to which we observe fluctuations is exceptionally high for a three-dimensional isotropic system, where fluctuation effects are expected to be suppressed.

We investigate the nonequilibrium electronic structure of 1T-TaS2 by time- and angle-resolved photoemission spectroscopy. We observe that strong photoexcitation induces the collapse of the Mott gap, leading to the photo-induced metallic phase. It is also found that the oscillation of photoemission intensity occurs as a result of the excitations of coherent phonons corresponding to the amplitude mode of the charge density wave (CDW). To study the dynamical change of the band dispersions modulated by the CDW amplitude mode, we perform analyses by using frequency-domain angle-resolved photoemission spectroscopy (FDARPES). We find that two different peak structures exhibit anti-phase oscillation with respect to each other by retrieving the amplitude and phase parts of the FDARPES spectra. They are attributed to the minimum and maximum band positions in energy, where the single band is oscillating between them synchronizing with the CDW amplitude mode. We further find that the flat band constructed as a result of CDW band folding survives during the oscillation while the Mott gap is significantly reduced. Our results suggest the CDW phase is robust, and the lattice modulation corresponding to the CDW amplitude mode dynamically modulates the Mott gap., 7 pages, 5 figures

The discovery of infinite-layer nickelate superconductors has spurred enormous interest. While the Ni$^{1+}$ cations possess nominally the same 3$d^9$ configuration as Cu$^{2+}$ in cuprates, the electronic structure variances remain elusive. Here, we present a soft x-ray photoemission spectroscopy study on parent and doped infinite-layer Pr-nickelate thin films with a doped perovskite reference. By identifying the Ni character with resonant photoemission and comparison to density functional theory + U (on-site Coulomb repulsion energy) calculations, we estimate U ~5 eV, smaller than the charge transfer energy $\Delta$ ~8 eV, confirming the Mott-Hubbard electronic structure in contrast to charge-transfer cuprates. Near the Fermi level ($E_F$), we observe a signature of occupied rare-earth states in the parent compound, which is consistent with a self-doping picture. Our results demonstrate a correlation between the superconducting transition temperature and the oxygen 2$p$ hybridization near $E_F$ when comparing hole-doped nickelates and cuprates., Comment: 28 pages, 10 figures

The interplay between superconductivity and charge density waves (CDWs) under hole doping in cuprates is one of the central phenomena in condensed matter physics. Recently, CDWs are also observed in CaCuO$_2$-analogous nickelates RNiO$_2$ (R = La, Nd) but exhibit fundamentally different hole-doping-dependent behaviors compared to that in cuprates, raising a challenging question on its origin. In this article, we propose that electronic instability (EI) and moment-dependent electron-phonon coupling (MEPC), mainly contributed by Ni 3dx2-y2 and R 5dz2, respectively, may be the possible reasons for CDW formation in RNiO$_2$. Without hole doping, a strong Fermi surface nesting (FSN) induced by the unique feature of van Hove singularity (VHS) across Fermi level exists in RNiO$_2$ but not in CaCuO$_2$, and the unusual temperature-insensitive feature of EI and MEPC could result in rather high temperature CDWs in RNiO$_2$. Under hole doping, the reduced FSN of Ni 3dx2-y2 by the shift of VHS and decreased occupation of R 5dz2 largely weaken EI and MEPC in RNiO$_2$, respectively, suppressing the CDW formation. Our theory not only offers possible explanations to some puzzling experimental observations, but also establishes a unified understanding on the hole-doping-dependent EI and MEPC in nickelates and cuprates.

SrTiO$_3$, a quantum paralectric, displays a detectable phonon thermal Hall effect (THE). Here we show that the amplitude of THE is extremely sensitive to stoichiometry. It drastically decreases upon substitution of a tiny fraction of Sr atoms with Ca, which stabilizes the ferroelectric order. It drastically increases by an even lower density of oxygen vacancies, which turn the system to a dilute metal. The enhancement in the metallic state exceeds by far the sum of the electronic and the phononic contributions. We explain this observation as an outcome of three features: i) heat is mostly transported by phonons; ii) the electronic Hall angle is extremely large; and iii) there is substantial momentum exchange between electrons and phonons. Starting from Herring's picture of phonon drag, we arrive to a quantitative account of the enhanced THE. Thus, phonon drag, hitherto detected as an amplifier of thermoelectric coefficients, can generate a purely thermal transverse response in a dilute metal with a large Hall angle. Our results reveal a hitherto unknown consequence of momentum-conserving collisions between electrons and phonons.ely thermal transverse response in a dilute metal with a large Hall angle. Our results reveal a hitherto unknown consequence of momentum-conserving collisions between electrons and phonons., Comment: 9 pages, six figures and a supplement

We theoretically investigate the phase transition from a non-trivial topological $p$-wave superconductor to a trivial $s$-wave like superconducting phase through a gapless phase, driven by different magnetic textures as an one-dimensional spin-chain impurity, e.g. Bloch-type, in-plane and out-of-plane N\'eel-type spin-chains etc. In our proposal, the chain of magnetic impurities is placed on a spin-triplet $p$-wave superconductor where we obtain numerically as well as analytically an effective $s$-wave like pairing due to spin rotation, resulting in gradual destruction of the Majorana zero modes present in the topological superconducting phase. In particular, when the impurity spins are antiferromagnetically aligned i.e. spiral wave vector $G_{s}=\pi$, the system becomes an effective $s$-wave superconductor without Majorana zero modes in the local density of states. The Shiba bands, on the other hand, formed due to the overlapping of Yu-Shiba-Rusinov states play a crucial role in this topological to trivial superconductor phase transition, confirmed by the sign change in the minigap within the Shiba bands. We also characterize this topological phase transition via gap closing and winding number analysis. Moreover, interference of the Shiba bands exhibiting oscillatory behavior within the superconducting gap, $-\Delta_{p}$ to $\Delta_{p}$, as a function of $G_{s}$, also reflects an important evidence for the formation of an effective $s$-wave pairing. Such oscillation is absent in the $p$-wave regime., Comment: This is the published version

Superconductivity in the cuprates is found to be intertwined with charge and spin density waves. Determining the interactions between the different types of order is crucial for understanding these important materials. Here, we elucidate the role of the charge density wave (CDW) in the prototypical cuprate La$_{1.885}$Sr$_{0.115}$CuO$_4$, by studying the effects of large magnetic fields ($H$) up to 24 Tesla. At low temperatures ($T$), the observed CDW peaks reveal two distinct regions in the material: a majority phase with short-range CDW coexisting with superconductivity, and a minority phase with longer-range CDW coexisting with static spin density wave (SDW). With increasing magnetic field, the CDW first grows smoothly in a manner similar to the SDW. However, at high fields we discover a sudden increase in the CDW amplitude upon entering the vortex-liquid state. Our results signify strong coupling of the CDW to mobile superconducting vortices and link enhanced CDW amplitude with local superconducting pairing across the $H-T$ phase diagram., 7 pages, 3 figures

We investigate the tetragonal phase of the binary transition metal oxide CuO (t-CuO) within the context of cellular dynamical mean-field theory. Due to its strong antiferromagnetic correlations and simple structure, analysing the physics of t-CuO is of high interest as it may pave the way towards a more complete understanding of high temperature superconductivity in hole-doped antiferromagnets. In this work we give a formal justification for the weak coupling assumption that has previously been made for the interconnected sublattices within a single layer of t-CuO by studying the non-local self-energies of the system. We compute momentum-resolved spectral functions using a Matrix Product State (MPS)-based impurity solver directly on the real axis, which does not require any numerically ill-conditioned analytic continuation. The agreement with photoemission spectroscopy indicates that a single band Hubbard model is sufficient to capture the material's low energy physics. We perform calculations on a range of different temperatures, finding two magnetic regimes, for which we identify the driving mechanism behind their respective insulating state. Finally, we show that in the hole-doped regime the sublattice structure of t-CuO has interesting consequences on the symmetry of the superconducting state., Comment: 30 pages, 11 figures

In high-temperature cuprate superconductors, stripe order refers broadly to a coupled spin and charge modulation with a commensuration of eight and four lattice units, respectively. How this stripe order evolves across optimal doping remains a controversial question. Here we present a systematic resonant inelastic x-ray scattering study of weak charge correlations in La2−xSrxCuO4 and La1.8−xEu0.2SrxCuO4. Ultra high energy resolution experiments demonstrate the importance of the separation of inelastic and elastic scattering processes. Long-range temperature-dependent stripe order is only found below optimal doping. At higher doping, short-range temperature-independent correlations are present up to the highest doping measured. This transformation is distinct from and preempts the pseudogap critical doping. We argue that the doping and temperature-independent short-range correlations originate from unresolved electron–phonon coupling that broadly peaks at the stripe ordering vector. In La2−xSrxCuO4, long-range static stripe order vanishes around optimal doping and we discuss both quantum critical and crossover scenarios.

Theories of the origin of superconductivity in cuprates are dependent on an understanding of their normal state which exhibits various competing orders. Transport and thermodynamic measurements on La$_{2-x}$Sr$_x$CuO$_4$ show signatures of a quantum critical point, including a peak in the electronic specific heat $C$ versus doping p, near the doping p*, where the pseudogap collapses. The fundamental nature of the fluctuations associated with this peak is unclear. Here we use inelastic neutron scattering to show that close to $T_c$ and near p*, there are low-energy collective spin excitations with characteristic energies $\approx$ 5 meV. The correlation length of the spin fluctuations does not diverge in spite of the low energy scale and we conclude that the underlying quantum criticality is not due to antiferromagnetism but most likely to a collapse of the pseudogap. We show that the large specific heat near p* can be understood in terms of collective spin fluctuations. The spin fluctuations we measure exist across the superconducting phase diagram and may be related to the strange metal behaviour observed in overdoped cuprates.

The recently discovered superconductor UTe$_2$, with a T$_c$ between 1.5~K and 2~K, is attracting much attention due to strong suspicion of spin-triplet and topological superconductivity. Its properties under magnetic field are also remarkable, with field-reinforced and field-induced superconducting phases. Here, we report the first complete thermodynamic determination of the phase diagram for fields applied along the three crystallographic directions. Measurements were performed up to 36~T along the hard magnetisation $b$~axis in order to follow the superconducting transition up to the metamagnetic transition at $H_{m} = 34.75$~T. They reveal the existence of a phase transition line within the superconducting phase, and drastic differences occurring between these two phases. Detailed analysis supports a different spin state between the two phases, implying a low-field spin-triplet to high-field spin-singlet transition, a unique case among superconductors, giving insight on the mechanisms leading to spin-triplet superconductivity., Main paper : 17 pages and 15 figures, supplementary material : 17 pages and 17 figures

Semiconducting clathrates are attracting a great deal of attention as potential candidates of thermoelectric material based on a design concept called Phonon Glass and Electron Crystal (PGEC). Since most of the thermoelectric clathrates are n-type, developing a p-type clathrate with high thermoelectric performance is an important issue. In this study, the electronic structure and thermoelectric properties of Ba8Cu6Ge40 clathrate are calculated based on density functional theory (DFT) to search for new p-type clathrates. An energy gap is formed in the electronic band structure of Ba8Cu6Ge40, and the Fermi energy lies in the valence band, indicating that Ba8Cu6Geぃis a p-type semiconductor. The effective mass of the valence band is larger than that of the conduction band. The Seebeck coefficient for p-type is larger than that for n-type, reflecting the difference in effective mass. According to the dependence of Seebeck coefficient and electrical conductivity on the chemical potential, adjusting the Fermi energy, corresponding to the carrier concentration, to the optimum value improves the power factor. Therefore, the results of DFT calculation show that Ba8Cu6Ge40 has excellent properties as a candidate for p-type thermoelectric materials.

Quartz samples taken from the ore veins of the Darasun gold deposit (Eastern Transbaikalia, Russia) were studied using electron paramagnetic resonance (EPR) and laser ablation (LA) methods. The purpose of the research was to clarify the behavior of the Al impurity during quartz crystallization and its subsequent recrystallization. The results of the research were used to determine the genetic informativeness of the Al impurities concentration in ore quartz. A separate study of the regularities of the distribution of Al impurity in the regions of crystalline structure and in the zones of crystal lattice distortions was carried out. In the regions of crystalline structure, the Al impurity concentration NAL was determined by the concentration of paramagnetic Al–O–-centers associated with the presence of substitutional Al3+ ions. The content of the Al impurity in the zones of crystal lattice distortions was judged by the difference between the gross concentrations of aluminum CAl and the values of NAL. It was taken into account that the intensity and direction of the studied processes can be influenced by the temperature of quartz formation and the degree of its recrystallization. The temperature of quartz formation was estimated by the values of Ti impurity concentration, and the degree of recrystallization was estimated by the content of Li impurity CLi in the mineral. It was found that the amount of Al impurity localized in the zones of crystal lattice distortions is an order of magnitude higher than that present in the zones of crystalline structure. It is shown that this phenomenon is explained by the high ability of the zones of crystal lattice distortions to capture of Al impurity during quartz crystallization. The amount of Al impurity trapped by quartz increases sharply with an increase in the temperature of the mineral formation. In areas of regions of crystalline structure, a different picture is observed − impurity capture during crystallization proceeds with low intensity and is not so critically dependent on temperature. It was found that the Al impurity in the considered zones behaves differently during quartz recrystallization. If Al impurity capture continues in the regions of crystalline structure, then Al impurity removal from quartz can occur in the zones of crystal lattice distortions at high CAl values. Based on the data obtained, the areas of use of aluminum impurity contents as a typomorphic feature of ore quartz were determined. The Al impurity concentrations proved to be suitable for use in cases of low ore formation temperatures, and its gross CAl contents have the prospect of wider use. It is noted that a characteristic feature for quartz from high productivity zones is a negative angle of slope of the CAl(CLi) dependence plot.

We report on the influence of Al doping on the structural, morphological and vibrational properties of hematite crystallite synthesized by using the hydrothermal method. The structural property of the pristine and Al doped hematite samples are extensively characterized by the Rietveld profile refinement of X-ray diffraction data. The structural refinement suggests that both the pristine and the doped compounds are stabilized in the hexagonal R 3 c symmetry. Doping with Al induces a compressive strain in the hematite lattice, which is further reflected in the spectroscopic Raman studies. It is also observed that the Al atom has a significant influence on the growth mechanism of hematite crystallites. Temperature dependent Raman study performed in the Al doped hematite sample brings out anomalous behaviour of phonon modes and line widths around the temperature region of 150 K. These anomalies observed around the temperature region of 150 K are suggestive of the presence of spin-phonon coupling associated with the Morin transition in the Al doped hematite. Our detailed structural and Raman spectroscopic analyses suggest that the Al doped hematite can be a potential magnetodielectric candidate.

In order to analyze the influence of Al-Ag doping on the electrical properties of eigenstate and oxygen vacancy ZnO resistor valves, first principles were used to analyze the crystal structure of Al-Ag single doping and co-doping eigenstate and oxygen vacancy ZnO. Energy, band structure, density of states and electrical conductivity have been calculated. The results show that after doping with acceptor elements, the lattice parameters of the eigenstate unit cell and the oxygen vacancy unit cell are increased, and their potential can be increased. Gradient; when Ag is doped, its formation energy is the lowest, indicating that Ag doping is easier and higher stability; when oxygen vacancies, the nonlinear characteristic of ZnO resistor valve is better than that of eigenstate, but whether it is single doping or Co-doping does not improve its nonlinear characteristics better; doping will slightly increase its conductivity, and the conductivity of Ag doping is the best.

In 1991 the layered organic compound κ-(BEDT-TTF)2Cu2(CN)3 with a triangular lattice was synthesized for the first time. Although, originally, the focus was on the superconducting properties under pressure, this frustrated Mott insulator has been the most promising quantum-spin-liquid candidate for almost two decades, widely believed to host gapless spin excitations down to T→0. The recent observation of a spin gap rules out a gapless spin liquid with itinerant spinons and puts severe constraints on the magnetic ground state. This review evaluates magnetic, thermal transport, and structural anomalies around T⋆=6 K. The opening of a spin gap yields a rapid drop of spin susceptibility, NMR Knight shift, spin-lattice relaxation rate, and μ-SR spin fluctuation rate, but is often concealed by impurity spins. The concomitant structural transition at T⋆ manifests in thermal expansion, THz phonons and 63Cu NQR relaxation. Based on the field dependence of T⋆, a critical field of 30–60 T is estimated for the underlying spin-singlet state. Overall, the physical properties are remarkably similar to those of spin-Peierls compounds. Thus, a strong case is made that the ‘6K anomaly’ in κ-(BEDT-TTF)2Cu2(CN)3 is the transition to a valence-bond-solid state and it is suggested that such a scenario is rather the rule than the exception in materials with strong magnetic frustration.

Nickel-based complex oxides have served as a playground for decades in the quest for a copper-oxide analog of the high-temperature superconductivity. They may provide clues towards understanding the mechanism and an alternative route for high-temperature superconductors. The recent discovery of superconductivity in the infinite-layer nickelate thin films has fulfilled this pursuit. However, material synthesis remains challenging, direct demonstration of perfect diamagnetism is still missing, and understanding of the role of the interface and bulk to the superconducting properties is still lacking. Here, we show high-quality Nd0.8Sr0.2NiO2 thin films with different thicknesses and demonstrate the interface and strain effects on the electrical, magnetic and optical properties. Perfect diamagnetism is achieved, confirming the occurrence of superconductivity in the films. Unlike the thick films in which the normal-state Hall-coefficient changes signs as the temperature decreases, the Hall-coefficient of films thinner than 5.5 nm remains negative, suggesting a thickness-driven band structure modification. Moreover, X-ray absorption spectroscopy reveals the Ni-O hybridization nature in doped infinite-layer nickelates, and the hybridization is enhanced as the thickness decreases. Consistent with band structure calculations on the nickelate/SrTiO3 heterostructure, the interface and strain effect induce a dominating electron-like band in the ultrathin film, thus causing the sign-change of the Hall-coefficient.

Doping enables manipulation of both the electrical and optical properties of halide perovskites. Herein, we incorporated Te4+ into Cs2ZrCl6 single crystal, simultaneously preserving the vacancy-ordered structure, to obtain an efficient yellow-emitting perovskite with a near-unity photoluminescence quantum yield (PLQY ≈ 97.6%). Te4+ doping modifies the hue and emission color of pristine Cs2ZrCl6, generates new absorption channels, and successfully extends the excitation energy from

A mesoscopic multi-terminal superconducting Nb strip with a spin injection terminal has been developed. We investigate the influence of the spin polarization on the relaxation process of the quasiparticle in the superconducting Nb. The position dependence of the nonlocal voltage provides the quasiparticle relaxation length. The relaxation length for the spin-polarized quasiparticle is found to show 12.5 percent increase from that for the un-polarized quasiparticle. This demonstration opens a new avenue for utilization of the the spin current in a superconducting device.

The Fe and Co single and co-doping effects on the structural and magnetic properties of NiO nanoparticles (NPs) have been studied. The Fe and Co doping into NiO system did not induce any other possible secondary phase (other than NiO) and the average crystallite size was found to be in a narrow range of 33–40 nm which is suitable for studying the doping effects. Room temperature ferromagnetic resonance (FMR) measurements demonstrated the existence of a net magnetization in antiferromagnetic (AFM) NiO NPs which was observed to be increased with an increasing Fe doping and decreasing Co doping concentration. The scattered differential FMR signal for 8% Co doped NiO NPs revealed the presence of randomly oriented magnetic moments in the core of the NPs. However, decreasing the Co doping concentration and increasing the Fe doping concentration increased the degree of homogeneity of the spin structure in the system. The M − H loops taken at room temperature with S-like shape confirmed the presence of a weak ferromagnetism in the Fe doped samples in accordance with FMR analysis and attributed to the double exchange mechanism in these NPs. In ZFC/FC curves, a small peak at low temperatures, in the range of 9–18 K for all the samples, indicates the magnetization contribution from the uncompensated surface spins of these NPs. In addition, a relatively broad peak for higher Fe doping concentrations at higher temperatures indicates the onset of magnetization from the core of these NPs, where Fe and Ni ions may couple parallel or anti-parallel to each other. In summary, Co–Fe co-doping induced a core magnetization in AFM NiO NPs system and makes it attractive for various magnetic applications.

The layered vanadium antimonides AV3Sb5 (A = K, Rb, Cs) are a recently discovered family of topological kagome metals with a rich phenomenology of strongly correlated electronic phases including charge order and superconductivity. Understanding how the singularities inherent to the kagome electronic structure are linked to the observed many-body phases is a topic of great interest and relevance. Here, we combine angle-resolved photoemission spectroscopy and density functional theory to reveal multiple kagome-derived van Hove singularities (vHs) coexisting near the Fermi level of CsV3Sb5 and analyze their contribution to electronic symmetry breaking. Intriguingly, the vHs in CsV3Sb5 have two distinct flavors - p-type and m-type - which originate from their pure and mixed sublattice characters, respectively. This twofold vHs is unique property of the kagome lattice, and its flavor critically determines the pairing symmetry and ground states emerging in AV3Sb5 series. We establish that, among the multiple vHs in CsV3Sb5, the m-type vHs of the dxz/dyz kagome band and the p-type vHs of the dxy/dx2-y2 kagome band cross the Fermi level to set the stage for electronic symmetry breaking. The former band exhibits pronounced Fermi surface nesting, while the latter contributes via higher-order vHs. Our work reveals the essential role of kagome-derived vHs for the collective phenomena realized in the AV3Sb5 family, paving the way to a deeper understanding of strongly correlated topological kagome systems., Comment: Submitted to Nature Physics on May 28th, 2021. A revised version will appear in Nature Physics

TOF-SIMS can provide quantitative information on the composition of structurally similar impurities and their locations on the surface of crystals grown in impure solutions.

We investigate temperature, pressure, and localization dependence of thermoelectric properties, phonon and de Haas–van Alphen (dHvA) frequencies of the anti-ferromagnetic (AFM) CeIn $$_3$$ 3 using density functional theory (DFT) and local, hybrid, and band correlated functionals. It is found that the maximum values of thermopower, power factor, and electronic figure of merit of this compound occur at low (high) temperatures provided that the 4f-Ce electrons are (not) localized enough. The maximum values of the thermopower, power factor, electronic figure of merit (conductivity parameters), and their related doping levels (do not) considerably depend on the localization degree and pressure. The effects of pressure on these parameters substantially depend on the degree of localization. The phonon frequencies are calculated to be real which shows that the crystal is dynamically stable. From the phonon band structure, the thermal conductivity is predicted to be homogeneous. This prediction is found consistent with the thermal conductivity components calculated along three Cartesian directions. In analogous to the thermoelectric properties, it is found that the dHvA frequencies also depend on both pressure and localization degree. To ensure that the phase transition at Néel temperature cannot remarkably affect the results, we verify the density of states (DOS) of the compound at the paramagnetic phase constructing a non-collinear magnetic structure where the angles of the spins are determined so that the resultant magnetic moment vanishes. The non-collinear results reveal that the DOS and whence the thermoelectric properties of the compound are not changed considerably by the phase transition. To validate the accuracy of the results, the total and partial DOSs are recalculated using DFT plus dynamical mean-field theory (DFT+DMFT). The DFT+DMFT DOSs, in agreement with the hybrid DOSs, predict the Kondo effect in this compound.

We present a detailed study on band structure-dependent properties such as electrical conductivity, the charge of carriers and Seebeck coefficients of graphene nano-ribbons (GNRs) doped with the magnetic impurities Fe and Co since the spin thermopower could be considerably enhanced by impurities. Thermoelectric properties of two-dimensional systems are currently of great interest due to the possibility of heat to electrical energy conversion at the nanoscale. The thermoelectric properties are investigated using the semi-classical Boltzmann method. The electronic band structure of doped nano-ribbons is evaluated by means of density-functional theory in which the Hubbard interaction is considered. Different types of nano-ribbons (armchair-edge and zigzag-edge) and their thermoelectric features such as conductivity and Seebeck coefficient in the presence and absence of magnetic impurities have been studied.

Doping of isovalent (S, Se, and Te) elements in ZnO is a new doping method. However, the factors affecting the photocatalytic performance of a doped system by triaxial strain are often ignored. In this study, we have applied strain on model and performed first-principle calculation to investigate the effect of triaxial strain on the stability of the doped system, red shift of the absorption spectrum, electric dipole moment, and carrier lifetime. Calculation results showed that all doped systems exhibited high binding energy and stability under unstrained conditions. However, when the applied strain was increased, the energy of all the systems increased, and the stability decreased. The stability, red shift of absorption spectrum, electric dipole moment, and carrier lifetime of all doped systems were studied. When the tensile strain was 5%, the red shift of the absorption spectrum and the electric dipole moment of the doped system (Zn36SO35) were the largest. Moreover, the carrier lifetime of the doped system (Zn36SO35) was the longest. Considering the red shift of the absorption spectrum, electric dipole moment, and carrier lifetime, the photocatalytic performance of the doped system (Zn36SO35) was the best, when the tensile strain was 5%.

Molecular doping is a key process to increase the density of charge carriers in organic semiconductors. Doping induced charges in polymer semiconductors result in the formation of polarons and or bipolarons due to the strong electron vibron coupling in conjugated organic materials. Identifying the nature of charge carriers in doped polymers is essential to optimize the doping process for applications. In this work, we use Raman spectroscopy to investigate the formation of charge carriers in molecularly doped poly 3 hexylthiophene 2,5 diyl P3HT for increasing dopant concentration, with the organic salt dimesityl borinium tetrakis penta fluorophenyl borate Mes2B [B C6F5 4] amp; 8722; and the Lewis acid tris pentafluorophenyl borane [B C6F5 3]. While the Raman signatures of neutral P3HT and singly charged P3HT segments polarons are known, the Raman spectra of doubly charged P3HT segments bipolarons are not yet sufficiently understood. Combining Raman spectroscopy measurements on doped P3HT thin films with first principles calculations on oligomer models, we explain the evolution of the Raman spectra from neutral P3HT to increasingly doped P3HT featuring polarons and eventually bipolarons at high doping levels. We identify and explain the origin of the spectral features related to bipolarons by tracing the Raman signature of the symmetric collective vibrations along the polymer backbone, which compared to neutral P3HT redshifts for polarons and blueshifts for bipolarons. This is explained by a planarization of the singly charged P3HT segments with polarons and rather high order in thin films, while the doubly charged segments with bipolarons are located in comparably disordered regions of the P3HT film due to the high dopant concentration. Furthermore, we identify additional Raman peaks associated with vibrations in the quinoid doubly charged segments of the polymer. Our results offer the opportunity for readily identifying the nature of charge carriers in molecularly doped P3HT while taking advantage of the simplicity, versatility, and non destructive nature of Raman spectroscopy

Thermal anomalies in the temperature dependence of the heat capacity around the superconducting transition of a hole-doped superconductor, κ–(BEDT-TTF)4Hg2.89Br8, which is known as a dimer-Mott triangle lattice system are investigated by the ac modulation technique under external pressure. To detect the electronic phase transition under applied pressure conditions for a single crystal sample, we have improved resolution of the ac modulation technique. By tracking the appropriate frequency during the temperature scan measurement, we succeed in detecting the thermal anomaly with the applied pressure of 0.3 GPa where the electronic state is located in the crossover region of non-Fermi liquid to Fermi liquid. Application of the external magnetic fields of H = 2 and 6 T in the in-plane direction reveals that the superconductivity in this doped triangle lattice of molecular dimers is relatively stable against the magnetic field.

We have studied here the impact of Al and Ce co-doping in ZnO nanoparticles obtained by sol-gel co-precipitation. Fourier Transform Infrared (FTIR) spectroscopy revealed the presence of Zn O bond in un-doped sample and Al O and Ce O bonds were seen in doped and co-doped samples. UV–Vis spectra depicted an absorption dip in UV region and the band gap was seen to decrease on doping and co-doping. The red-shift of the band gap is attributed to the creation of deeper states by doping and co-doping. Photoluminescence (PL) spectra had two major emission peaks at 402 and 428 nm, whose intensities were enhanced by doping and co-doping. Scanning electron microscopy studies indicated spherical morphology of nanoparticles (NPs) in un-doped ZnO, which were transformed to granules and pin-like structures on doping with Al, which became sharper at the edges on subsequent co-doping with Ce.

Silicene nanoribbons have been studied a lot in recent years, it is a nanostructure with enormous applications. The doping of another element into the unit cell changes the electrical and magnetic properties of the material, which creates new research directions in materials science. Based on the DFT theory, this work studies the doping phosphorus atoms and in silicene nanoribbons in the presence of an external electric field of about 0.1 V/Angstrom. The work also limited the doping study in two cases: The doping case of one phosphorus atom and the 100% doping configuration. There are two doping positions of a phosphorus atom, the top position, and the valley position, and the formation energy will find the optimal position. The energy band structure and state density will also be drawn, examined, and compared.

In metal-N-C systems, doped metals have an obvious valence change in the process of Li-ion deintercalation, which is in agreement with the operational principle of traditional anode materials. Doped metals will transfer some electrons to the neighboring N atoms to improve the valence state. Along with Li adsorption, the charge transferred to the nearest N or C from Li is less compared to that transferred to the doped metal. Hence, doped metals have an obvious valence change in the process of Li-ion deintercalation, and doped N just serves as a container for holding electrons. The local states of C and N p electrons in the Co-N-C structure can be fully destroyed, which can effectively improve the electronic properties of graphene.

The anharmonicity of the Ruddlesden Popper metal-halide lattice, and its consequences on their electronic and optical properties, is paramount in their basic semiconductor physics. It is thus critical to identify specific anharmonic optical phonons that govern their photophysics . Here, we address the nature of phonon-phono scattering probabilities of the resonantly excited optical phonons that dress the electronic transitions in these materials by means of variable-temperature resonant impulsive stimulated Raman measurements. Based on the temperature dependence of the coherent phonon lifetimes, we isolate the dominant anharmonic phonon and quantify its phonon-phonon interaction strength. Intriguingly, we also observe that the anharmonicity is distinct for different phonons, with a few select modes exhibiting temperature-independent coherence lifetimes, indicating their predominantly harmonic nature. However, the population and dephasing dynamics of excitons are dominated by the anharmonic phonon.

Two-dimensional (2D) Sn-based perovskites are a kind of non-toxic environment-friendly luminescent material. However, the research on the luminescence mechanism of this type of perovskite is still very controversial, which greatly limits the further improvement and application of the luminescence performance. At present, the focus of controversy is defects and phonon scattering rates. In this work, we combine the organic cation control engineering with temperature-dependent transient absorption spectroscopy to systematically study the interband exciton relaxation pathways in layered A2SnI4 (A = PEA+, BA+, HA+, and OA+) structures. It is revealed that exciton-phonon scattering and exciton-defect scattering have different effects on exciton relaxation. Our study further confirms that the deformation potential scattering by charged defects, not by the non-polar optical phonons, dominates the excitons interband relaxation, which is largely different from the Pb-based perovskites. These results enhance the understanding of the origin of the non-radiative pathway in Sn-based perovskite materials., Exciton scattering in perovskite is an important phenomenon dictating the optoelectronic performance. Here, the authors confirm the deformation potential scattering by charged defects, not by the non-polar optical phonons, dominates the excitons interband relaxation in 2D Sn-based perovskites.

In quantum spin liquid candidate CsYbSe2, phonon coupling to a crystal electric field mode results in a vibronic bound state, and complex, mesoscale interplay between phonon modes and CEF modes is observed.

A Metropolis Monte Carlo simulation is used in this paper to investigate the temperature dependency of the hysteresis loops of a spin-1 bilayer with square monolayers. In this system, the atoms interact ferromagnetically in-plane, with either ferromagnetic or antiferromagnetic interplane interactions. The effects of four distinct combinations of the Hamiltonian parameters on the hysteresis behaviours are discussed in detail. The geometry of the hysteresis loops changes depending on how the exchange couplings are combined. With ferromagnetic interlayer coupling, only the central hysteresis loop opens while for the antiferromagnetic case, the hysteresis loop becomes a double loop for the specific combination of coupling strengths. Additionally, in all these cases, the area of the hysteresis loops grows with the gradual lowering of the temperature., 8 pages, 5 coloured figures. Comments are welcome via e-mail

In this work, sol–gel spin coating route was utilized for the synthesis of undoped, Co-doped, Al-doped, and Ni-doped thin films of ZnO. XRD results show that deposited thin films possess a hexagonal lattice with preferential c-axis orientation. A reduction in lattice constants was observed owing to the substitution of Zn2+ ions by lower radius doping ions Co2+, Al3+, and Ni2+. The effect of doping is to reduce the crystallite size. Raman spectra show a characteristic peak of hexagonal ZnO at 439 cm−1. PL spectrum of all films demonstrates a UV emission ascribed to near band edge transition and a green emission band. All thin films with the transmission in visible regions above 86% are highly transparent. The doping element influenced the band gap of doped thin films.

This letter focuses on the propagation characteristics of the electromagnetic wave in the plasma under high-power microwave (HPM) illumination. A multi-physical method coupling the electromagnetic field and plasma fluid field is proposed as the dynamic Drude model. The differences between the method based on dynamic Drude model and traditional static Drude model are discussed theoretically for the first time. Unlike the static Drude model, the dynamic Drude model fully considers the motion of electrons in plasma driven by electromagnetic field. Numerical examples demonstrate that both the dynamic Drude model-based and static Drude model-based method are consistent with each other under low power microwave illumination, where the plasma can be considered as a static media. While under HPM illumination, electrons gradually gather together to hinder the propagation of electromagnetic waves. Hence, the proposed dynamic Drude model is more logical to analyze the characteristics of electromagnetic wave in plasma than the traditional static Drude model under HPM illumination.

This review gives a comprehensive understanding of carrier grain boundary scattering in thermoelectric materials. Moreover, the difference between grain boundary scattering and ionized impurity scattering and how to distinguish them are highlighted.

Trioxides of rubidium, strontium, and ruthenium belong to the family of alkali and alkaline earth ruthenates. SrRuO3 crystallizes in various symmetry classes—orthorhombic, tetragonal, or cubic—whereas RbRuO3 is perovskite (cubic) structured and crystallizes only in the cubic space group Pm3¯¯¯m(No. 221). In this study, we investigated the structural stability as well as the electronic and magnetic properties of two cubic perovskites SrRuO3 and RbRuO3. We established the corresponding lattice parameters, magnetic moments, density of states (DOS), and band structures using ab‑initio density‑functional theory (DFT). Both compounds exhibited a metallic ferromagnetic ground state with lattice parameter values between 3.83 and 3.96 Å; RbRuO3 had magnetic moments between 0.29 and 0.34 µBwhereas SrRuO3 had magnetic moments between 1.33 and 1.66 µB. This study paves way for further RbRuO3 research.

Electron transport processes in oxide superconducting heterostructures with epitaxially grown magnetic thin-film interlayers, in which the interaction of superconducting correlations and magnetic ordering occurs due to superconducting and magnetic proximity effects, have been studied experimentally. Hybrid mesa-heterostructures were prepared from thin-film bottom cuprate superconductor (S), magnetic (M) interlayer made of manganite or an antiferromagnetic cuprate, and the upper electrode made from an ordinary superconductor. When the cuprate antiferromagnetic material was replaced by a ferromagnetic manganite interlayer, the superconducting current was suppressed, although the thin magnetic film was several times thinner, 5 nm, and the temperature was lowered to 0.3 K. At low temperatures dependences of differential resistance vs. voltage for mesa-heterostructures with manganite interlayer featured mini-gap low-energy states.

Superconductivity originates from the formation of bound (Cooper) pairs of electrons that can move through the lattice without resistance below the superconducting transition temperature $T_c$. Electron Cooper pairs in most superconductors form anti-parallel spin singlets with total spin $S=0$, although they can also form parallel spin-triplet Cooper pairs with $S=1$ and an odd parity wavefunction. Spin-triplet pairing is important because it can host topological states and Majorana fermions relevant for quantum computation. Because spin-triplet pairing is usually mediated by ferromagnetic (FM) spin fluctuations, uranium based materials near an FM instability are considered to be ideal candidates for realizing spin-triplet superconductivity. Indeed, UTe$_2$, which has a $T_c\approx 1.6$ K, has been identified as a candidate for a chiral spin-triplet topological superconductor near an FM instability, although it also has antiferromagnetic (AF) spin fluctuations. Here we use inelastic neutron scattering (INS) to show that superconductivity in UTe$_2$ is coupled to a sharp magnetic excitation, termed resonance, at the Brillouin zone boundary near AF order. Because the resonance has only been found in spin-singlet unconventional superconductors near an AF instability, its observation in UTe$_2$ suggests that AF spin fluctuations may also induce spin-triplet pairing or that electron pairing in UTe$_2$ has a spin-singlet component., 30 pages, 4 figures in main text and 7 figures in extended data

Using first-principles modelling based on density functional theory we show that oxides implanted with transition metal can act as support for Au single atoms, which are stable against agglomeration. In our previous work we have shown that implanted transition metal, doped in BaO is stable as interstitial in various charge states by transferring the excess charge to an acceptor level close to VBM. Taking Nb as an example we show that single atom Au has its Fermi level close to the VBM of BaO and hence is able to accept charge from the dopant. This charge transfer process between Nb and Au helps Au atoms bind strongly on the doped BaO support. We also show that these charged Au atoms repel each other and prefer to remain atomically dispersed preventing cluster formation. Substitutional doping of transition metals have earlier been reported to bind Au atoms. However, if doped at interstitial sites, they can bind more Au atoms; for example, 5 Au atoms can be anchored per Nb dopant present in BaO interstitial, compared to 3 Au atoms when Nb is doped at substitutional site. This work paves the way for an altogether new technique of stabilizing noble metal single atoms on transition metal doped oxides.

In this study the thermoelectric effect is investigated in terms of thermoelectric power, Figure of merit(ZT), and power factor. The calculations were carried out based on Boltzmann transport equation by taking ionized impurity scattering as a dominant mechanism for heavily doped n-type silicon at 300K with charge concentration varies from 2×1018 /cm3 – 20×1020 /cm3. It is known that doping of materials can induce Fermi level shifts and doping can also induce changes of the transport mechanisms. The result of this study shows doping also induces changes in thermoelectric power, Figure of merit, and power factor. The magnitude of the change is different for consideration of parabolic density of states and non-parabolic modified density of states which amounts to 16.7% for thermoelectric power, from 0.059% - 84.1% for Figure of merit(ZT) in favor of non-parabolic consideration respectively. There is also a difference of 39.9% for power factor with respect to relaxation time between the two cases in favor of the parabolic consideration.

Appropriate control of impurities from all sources is critically important during the development of a pharmaceutical product. One class of impurity that has gained considerable attention over the ...

In this study, the continuous contact problem of thermoelectric layer resting on a rigid substrate and loaded by a rigid punch is examined. Considering the body force of the thermoelectric layer, the model of stress distribution between thermoelectric layer and rigid layer is established. The general expressions for the stress between the thermoelectric layer and the substrate are given. Using the boundary conditions, the singular integral equation of the stress distribution is obtained and solved by Gauss-Chebyshev integral formula. The numerical results of the stress distribution between the rigid punch and the thermoelectric layer are obtained. It is found that the stress between the rigid punch and the thermoelectric layer exhibits singularity at the edge of the rigid punch. The influence of the parameters of the rigid punch and the thermoelectric layer on the critical load factor between the thermoelectric layer and the substrate is analyzed. The results show that the larger rigid punch width and the body force of the thermoelectric layer make it difficult to separate the thermoelectric layer from the rigid substrate. The results of this paper will provide a reference for studying the contact behavior of thermoelectric materials.

Polar Rashba-type semiconductor BiTeI doped with magnetic elements constitutes one of the most promising platforms for the future development of spintronics and quantum computing thanks to the combination of strong spin-orbit coupling and internal ferromagnetic ordering. The latter originates from magnetic impurities and is able to open an energy gap at the Kramers point (KP gap) of the Rashba bands. In the current work using angle-resolved photoemission spectroscopy (ARPES) we show that the KP gap depends non-monotonically on the doping level in case of V-doped BiTeI. We observe that the gap increases with V concentration until it reaches 3% and then starts to mitigate. Moreover, we find that the saturation magnetisation of samples under applied magnetic field studied by superconducting quantum interference device (SQUID) magnetometer has a similar behaviour with the doping level. Theoretical analysis shows that the non-monotonic behavior can be explained by the increase of antiferromagnetic coupled atoms of magnetic impurity above a certain doping level. This leads to the reduction of the total magnetic moment in the domains and thus to the mitigation of the KP gap as observed in the experiment. These findings provide further insight in the creation of internal magnetic ordering and consequent KP gap opening in magnetically-doped Rashba-type semiconductors.

Surface acoustic waves are commonly used in classical electronics applications, and their use in quantum systems is beginning to be explored, as evidenced by recent experiments using acoustic Fabry-P\'erot resonators. Here we explore their use for quantum communication, where we demonstrate a single-phonon surface acoustic wave transmission line, which links two physically-separated qubit nodes. Each node comprises a microwave phonon transducer, an externally-controlled superconducting variable coupler, and a superconducting qubit. Using this system, precisely-shaped individual itinerant phonons are used to coherently transfer quantum information between the two physically-distinct quantum nodes, enabling the high-fidelity node-to-node transfer of quantum states as well as the generation of a two-node Bell state. We further explore the dispersive interactions between an itinerant phonon emitted from one node and interacting with the superconducting qubit in the remote node. The observed interactions between the phonon and the remote qubit promise future quantum optics-style experiments with itinerant phonons., 15 pages, 9 figures

It has generally been believed that the lattice thermal conductivity (κL) is mainly contributed by acoustic phonons and the contribution of optical phonons can be neglected in crystalline materials. However, in this work, we demonstrate that the contribution of optical phonons play an important role in the complex structural low- κ L oxides. The mode-wised κL of three representative oxides, MgO, BaHfO3 and La2Zr2O7, with different structural complexity was calculated using first-principles phonon Boltzmann transport equation (BTE) method. It is found that the contribution of optical phonons become significant as the structural complexity increases. Especially, for La2Zr2O7, the κL is dominated by optical phonons due to the large density of states. Optical phonons exhibit amorphous-like phonon-phonon scattering characteristics that are different from those of acoustic phonons. Furthermore, calculations for materials other than the three representative oxides were conducted and the results confirmed the validity of our conclusions.

Inducing ferromagnetism into graphene is vital today because it has a wide range of applications such as spintronics devices and magnetic memory devices. In this paper, we will report a new method to synthesize ferromagnetic graphene by nitrogen doping. X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy were utilized to testify the N-doped material and further discuss the N-doped process. The superconducting quantum interference device (SQUID) was put in and used to analyze the magnetic properties of the N-doped graphene sheets. It shows that the material exhibits ferromagnetism at both 3 K and 300 K and the ferromagnetic saturation moment is 0.412 emu/g and 0.051 emu/g respectively. The mechanism of the origin of the ferromagnetism in N-doped graphene sheets will also be discussed in this paper. It shows that, when the amount graphitic N reached the threshold, the origin of the ferromagnetism will change from defects induced by nitrogen atoms to the transition in energy band caused by graphitic N.