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The effects associated with exciton Bose condensate formation in strongly correlated spin crossover systems are considered within the effective Hamiltonian obtained from the two-orbital Hubbard-Kanamori model. The collective excitations spectrum at various points of the temperature-crystal field phase diagram is calculated. The role of the electron-phonon interaction is discussed. The exciton and magnetic order photoenhancement (induction) in strongly correlated spin crossover systems a new mechanism based on the cooperative effect of electron-phonon and interatomic exchange interactions and the appearance of a massive collective phase mode is demonstrated.

We present a path integral formalism for the intrinsic quantum dynamics of magnetic skyrmions coupled to a thermal background of magnetic fluctuations. Upon promoting the skyrmion's collective coordinate $\boldsymbol{R}$ to a dynamic variable and integrating out the magnonic heat bath, we derive the generalized equation of motion for $\boldsymbol{R}$ with a non-local damping term that describes a steady-state skyrmion dynamics at finite temperatures. Being essentially temperature dependent, the intrinsic damping is shown to originate from the coupling of thermally activated magnon modes to the adiabatic potential driven by a rigid skyrmion motion, which can be regarded as another manifestation of emergent electrodynamics inherent to topological magnetic textures. We further argue that the diagonal components of the damping term act as the source of dissipation and inertia, while its off-diagonal components modify the gyrotropic motion of a magnetic skyrmion. By means of numerical calculations for the lattice spin model of chiral ferromagnets, we study the temperature behavior of the intrinsic damping as a function of magnetic field in periodic and confined geometries. The intrinsic damping is demonstrated to be highly non-local, revealing its quantum-mechanical nature, that becomes more pronounced with increasing temperature. At high temperatures when the magnon occupation factors are large, the intrinsic damping is shown to yield a modified Thiele's equation with the additional non-local dissipative and mass terms that exhibit an almost linear temperature behavior. Our results provide a microscopic background for semiclassical magnetization dynamics and establish a framework for understanding spin caloritronics effects in topological magnetic textures., Comment: This preprint has been retracted by the authors with the intention of reshaping the contents into a more complete form. In particular, we have come to notice thanks to help from colleagues that our criticisms directed toward refs. 35-38 are largely unfounded. For this we apologize to the authors of those references. A substantially updated work will be posted to these arXiv's in the near future

High-mobility two-dimensional carriers originating from surface Fermi arcs in magnetic Weyl semimetals are highly desired for accessing exotic quantum transport phenomena and for topological electronics applications. Here, we demonstrate high-mobility two-dimensional carriers that show quantum oscillations in magnetic Weyl semimetal SrRuO3 epitaxial films by systematic angle-dependent, high-magnetic field magnetotransport experiments. The exceptionally high-quality SrRuO3 films were grown by state-of-the-art oxide thin film growth technologies driven by machine learning algorithm. The quantum oscillations for the 10-nm SrRuO3 film show a high quantum mobility of 3500 cm2/Vs, a light cyclotron mass, and two-dimensional angular dependence, which can be attributed to the surface Fermi arcs. The linear thickness dependence of the phase shift of the quantum oscillations provides evidence for the non-trivial nature of the quantum oscillations mediated by the surface Fermi arcs. In addition, at low temperatures and under magnetic fields of up to 52 T, the quantum limit of SrRuO3 manifests the chiral anomaly of the Weyl nodes. Emergence of the hitherto hidden two-dimensional Weyl states in a ferromagnetic oxide pave the way to explore novel quantum transport phenomena for topological oxide electronics.

Vertical ferroelectricity where a net dipole moment appears as a result of in-plane ionic displacements has gained enormous attention following its discovery in transition metal dichalcogenides. Based on first-principles calculations, we report on the evidence of robust vertical ferroelectricity upon interlayer sliding in layered semiconducting $\beta$-ZrI$_{2}$, a sister material of polar semimetals MoTe$_{2}$ and WTe$_{2}$. The microscopic origin of ferroelectricity in ZrI$_{2}$ is attributed to asymmetric shifts of electronic charges within a trilayer, revealing a subtle interplay of rigid sliding displacements and charge redistribution down to ultrathin thicknesses. We further investigate the variety of ferroelectric domain boundaries and predict a stable charged domain wall with a quasi-two-dimensional electron gas and a high built-in electric field that can increase electron mobility and electromechanical response in multifunctional devices. Semiconducting behaviour and a small switching barrier of ZrI$_{2}$ hold promise for novel ferroelectric applications, and our results provide important insights for further development of slidetronics ferroelectricity.

We reveal the microscopic origin of electric polarization $\vec{P}$ induced by noncollinear magnetic order. We show that in Mott insulators, such $\vec{P}$ is given by all possible combinations of position operators $\hat{\vec{r}}_{ij} = (\vec{r}_{ij}^{\, 0},\vec{\boldsymbol{r}}_{ij}^{\phantom{0}})$ and transfer integrals $\hat{t}_{ij} = (t_{ij}^{0},\boldsymbol{t}_{ij}^{\phantom{0}})$ in the bonds, where $\vec{r}_{ij}^{\, 0}$ and $t_{ij}^{0}$ are spin-independent contributions in the basis of Kramers doublet states, while $\vec{\boldsymbol{r}}_{ij}^{\phantom{0}}$ and $\boldsymbol{t}_{ij}^{\phantom{0}}$ stem solely from the spin-orbit interaction. Among them, the combination $t_{ij}^{0} \vec{\boldsymbol{r}}_{ij}^{\phantom{0}}$, which couples to the spin current, remains finite in the centrosymmetric bonds, thus yielding finite $\vec{P}$ in the case of noncollinear arrangement of spins. The form of the magnetoelectric coupling, which is controlled by $\vec{\boldsymbol{r}}_{ij}^{\phantom{0}}$, appears to be rich and is not limited to the phenomenological law $\vec{P} \sim \boldsymbol{\epsilon}_{ij} \times [\boldsymbol{e}_{i} \times \boldsymbol{e}_{j}]$ with $\boldsymbol{\epsilon}_{ij}$ being the bond vector connecting the spins $\boldsymbol{e}_{i}$ and $\boldsymbol{e}_{j}$. Using density-functional theory, we illustrate how the proposed mechanism work in the spiral magnets CuCl$_2$, CuBr$_2$, CuO, and $\alpha$-Li$_2$IrO$_3$, providing consistent explanation to available experimental data., Comment: 6 pages, 3 figures

Precision medicine is a paradigm shift in healthcare relying heavily on genomics data. However, the complexity of biological interactions, the large number of genes as well as the lack of comparisons on the analysis of data, remain a tremendous bottleneck regarding clinical adoption. In this paper, we introduce a novel, automatic and unsupervised framework to discover low-dimensional gene biomarkers. Our method is based on the LP-Stability algorithm, a high dimensional center-based unsupervised clustering algorithm, that offers modularity as concerns metric functions and scalability, while being able to automatically determine the best number of clusters. Our evaluation includes both mathematical and biological criteria. The recovered signature is applied to a variety of biological tasks, including screening of biological pathways and functions, and characterization relevance on tumor types and subtypes. Quantitative comparisons among different distance metrics, commonly used clustering methods and a referential gene signature used in the literature, confirm state of the art performance of our approach. In particular, our signature, that is based on 27 genes, reports at least $30$ times better mathematical significance (average Dunn's Index) and 25% better biological significance (average Enrichment in Protein-Protein Interaction) than those produced by other referential clustering methods. Finally, our signature reports promising results on distinguishing immune inflammatory and immune desert tumors, while reporting a high balanced accuracy of 92% on tumor types classification and averaged balanced accuracy of 68% on tumor subtypes classification, which represents, respectively 7% and 9% higher performance compared to the referential signature.

New Fe-pnictide heterostructures of the type LnOFeAs/BaFe$_2$As$_2$ (Ln = La, Sm) were grown by pulsed laser deposition (PLD) and investigated. Their common structural unit of [Fe$_2$As$_2$] planes allows perfect matching between the different Fe-pnictide unit cells and a coherent and atomically sharp interface. We test the stability of the heterointerface in the presence of Co$^{2+}$ (cations) as well as for excess O$^{2-}$ (anions) and discuss the consequences on the electronic properties: While undoped SmOFeAs/BaFe$_2$As$_2$ remains non-superconducting, a balanced Co-concentration after diffusion across the interface results in superconductivity within Co-substituted variants. In contrast, excess O$^{2-}$ causes the formation of an interfacial layer in SmOFeAs/BaFe$_2$As$_2$ with increased O$^{2-}$/As$^{3-}$ ratio and develops a metal-to-superconductor transition with time. The engineered heterointerfaces may provide a sophisticated pathway to bridge the gap between Fe-pnictides and Fe-chalcogenides., Comment: 19 pages, 5 figures

Magnetic Weyl fermions, which occur in magnets, have novel transport phenomena related to pairs of Weyl nodes, and they are, of both, scientific and technological interest, with the potential for use in high-performance electronics, spintronics and quantum computing. Although magnetic Weyl fermions have been predicted to exist in various oxides, evidence for their existence in oxide materials remains elusive. SrRuO3, a 4d ferromagnetic metal often used as an epitaxial conducting layer in oxide heterostructures, provides a promising opportunity to seek for the existence of magnetic Weyl fermions. Advanced oxide thin film preparation techniques, driven by machine learning technologies, may allow access to such topological matter. Here we show direct quantum transport evidence of magnetic Weyl fermions in an epitaxial ferromagnetic oxide SrRuO3: unsaturated linear positive magnetoresistance (MR), chiral-anomaly-induced negative MR, Pi Berry phase accumulated along cyclotron orbits, light cyclotron masses and high quantum mobility of about 10000 cm2/Vs. We employed machine-learning-assisted molecular beam epitaxy (MBE) to synthesize SrRuO3 films whose quality is sufficiently high to probe their intrinsic quantum transport properties. We also clarified the disorder dependence of the transport of the magnetic Weyl fermions, and provided a brand-new diagram for the Weyl transport, which gives a clear guideline for accessing the topologically nontrivial transport phenomena. Our results establish SrRuO3 as a magnetic Weyl semimetal and topological oxide electronics as a new research field.

The single-site anisotropy vanishes for the spin-1/2 as a consequence of Kramers degeneracy. We argue that similar property holds for the magnetically induced electric polarization P, which should depend only on the relative orientation of spins in the bonds but not on the direction of each individual spin. Thus, for insulating multiferroic compounds, P can be decomposed in terms of pairwise isotropic, antisymmetric, and anisotropic contributions, which can be rigorously derived in the framework of the superexchange (SE) theory, in an analogy with the spin Hamiltonian. The SE theory also allows us to identify the microscopic mechanism, which stands behind each contribution. The most controversial and intriguing one is antisymmetric or spin-current mechanism. In this work, we propose that the disputed magnetoelectric (ME) properties of Ba2CuGe2O7 can be explained solely by the spin-current mechanism, while other contributions are either small or forbidden by symmetry. First we explicitly show how the cycloidal spin order induces the experimentally observed P in the direction perpendicular to the xy plane, which can be naturally explained by the spin-current mechanism operating in the out-of-plane bonds. Then, we unveil previously overlooked ME effect, where the application of the magnetic field perpendicular to the plane not only causes the incommensurate-commensurate transition, but also flips P into the plane due to the spin-current mechanism operating in the neighboring bonds within this plane. In both cases, the magnitude and direction of P can be controlled by rotating the spin pattern in the xy plane. Our analysis is based on a realistic spin model, which was rigorously derived from the first-principles calculations and supplemented with the new algorithm for the construction of localized Wannier functions obeying the crystallographic symmetry of Ba2CuGe2O7., Comment: 17 pages, 8 figures

Cluster perturbation theory is applied to the two-dimensional Hubbard $t-t'-t''-U$ model to obtain doping and temperature dependent electronic spectral function with $4 \times 4$ and 12-site clusters. It is shown that evolution of the pseudogap and electronic dispersion with doping and temperature is similar and in both cases it is significantly influenced by spin-spin short-range correlations. When short-range magnetic order is weakened by doping or temperature and Hubbard-I like electronic dispersion becomes more pronounced, the Fermi arc turns into large Fermi surface and the pseudogap closes. It is demonstrated how static spin correlations impact the overall dispersion's shape and how accounting for dynamic contributions leads to momentum-dependent spectral weight at the Fermi surface and broadening effects., Comment: 12 pages, 17 figures

In this work, we investigate intrinsic magnetic properties of monolayer electrides LaBr$_{2}$ and La$_{2}$Br$_{5}$, where excess electrons do not reside at any atomic orbital and act as anions located at interstitial regions. Having demonstrated that conventional first-principles approaches are incapable of treating such non-atomic magnetic orbitals largely underestimating insulating band gaps, we construct effective electronic models in the basis of Wannier functions associated with the anionic states to unveil the microscopic mechanism underlying magnetism in these systems. Being confined at zero-dimensional cavities in the crystal structure, the anionic electrons will be shown to reveal an exotic duality of strong localisation like in $d$- and $f$-electron systems and large spatial extension inherent to delocalised atomic orbitals. While the former tends to stabilise a Mott-insulating state with localised magnetic moments, the latter results in direct exchange between neighbouring anionic electrons that dominates over antiferromagnetic superexchange interactions. On the basis of the derived spin models, we argue that any long-range magnetic order is prohibited in LaBr$_{2}$ by Mermin-Wagner theorem, while intersite anisotropy stabilises weakly coupled ferromagnetic chains along the monoclinic $\mathbf{b}$ axis in La$_{2}$Br$_{5}$. Our study shows that electride materials combining peculiar features of both localised and delocalised atomic states constitute a unique class of strongly correlated materials.

Microscopic origin of the ferromagnetic (FM) exchange coupling in CrCl$_3$ and CrI$_3$, their common aspects and differences, are investigated on the basis of density functional theory combined with realistic modeling approach for the analysis of interatomic exchange interactions. We perform a comparative study based on the pseudopotential and linear muffin-tin orbital methods by treating the effects of electron exchange and correlation in GGA and LSDA, respectively. The results of ordinary band structure calculations are used in order to construct the minimal tight-binding type models describing the behavior of the magnetic Cr $3d$ and ligand $p$ bands in the basis of localized Wannier functions, and evaluate the effective exchange coupling ($J_{\rm eff}$) between two Cr sublattices employing four different technique: (i) Second-order Green's function perturbation theory for infinitesimal spin rotations of the LSDA (GGA) potential at the Cr sites; (ii) Enforcement of the magnetic force theorem in order to treat both Cr and ligand spins on a localized footing; (iii) Constrained total-energy calculations with an external field, treated in the framework of self-consistent linear response theory. We argue that the ligand states play crucial role in the ferromagnetism of Cr trihalides, though their contribution to $J_{\rm eff}$ strongly depends on additional assumptions, which are traced back to fundamentals of adiabatic spin dynamics. Particularly, by neglecting ligand spins in the Green's function method, $J_{\rm eff}$ can easily become antiferromagnetic, while by treating them as localized, one can severely overestimate the FM coupling. The best considered approach is based on the constraint method, where the ligand states are allowed to relax in response to each instantaneous reorientation of the Cr spins, controlled by the external field.

Materials with $sp$-magnetism demonstrate strongly nonlocal Coulomb interactions, which opens a way to probe correlations in the regimes not achievable in transition metal compounds. By the example of Sn monolayer on SiC(0001) surface, we show that such systems exhibit unusual but intriguing magnetic properties at the nanoscale. Physically, this is attributed to the presence of a significant ferromagnetic coupling, the so-called direct exchange, which fully compensates ubiquitous antiferromagnetic interactions of the superexchange origin. Having a nonlocal nature, the direct exchange was previously ignored because it cannot be captured within the conventional density functional methods and significantly challenges ground state models earlier proposed for Sn/SiC(0001). Furthermore, heavy adatoms induce strong spin-orbit coupling, which leads to a highly anisotropic form of the spin Hamiltonian, in which the Dzyaloshinskii-Moriya interaction is dominant. The latter is suggested to be responsible for the formation of a nanoskyrmion state at realistic magnetic fields and temperatures., Comment: 4 pages, supplemental material

The possibility of utilizing the rich spin-dependent properties of graphene has attracted great attention in pursuit of spintronics advances. The promise of high-speed and low-energy consumption devices motivates a search for layered structures that stabilize chiral spin textures such as topologically protected skyrmions. Here we demonstrate that chiral spin textures are induced at graphene/ferromagnetic metal interfaces. This is unexpected because graphene is a weak spin-orbit coupling material and is generally not expected to induce sufficient Dzyaloshinskii-Moriya interaction to affect magnetic chirality. We demonstrate that graphene induces a new type of Dzyaloshinskii-Moriya interaction due to a Rashba effect. First-principles calculations and experiments using spin-polarized electron microscopy show that this graphene-induced Dzyaloshinskii-Moriya interaction can have similar magnitude as at interfaces with heavy metals. This work paves a new path towards two-dimensional material based spin orbitronics., Comment: 21 pages, 4 figures

Within the framework of a realistic multi-band p-d-model, we derived an effective Hamiltonian to describe the exchange interaction effects near the spin crossover in magnetic Mott-Hubbard insulators under pressure. It is shown that single-ion mechanism of spin crossover under change of the crystal field does not lead to a thermodynamic phase transition, however, at T = 0 a quantum phase transition appears. It has been found that the cooperativity leads to a modification of the quantum phase transition to a first-order phase transition and the appearance of metastable states of the system. The pressure - temperature phase diagram has been obtained to describe the magnetization and high-spin population near the spin crossover of the Motts dielectrics with d6-ions., Comment: This paper has been withdrawn by the author due to a crucial error in equation 31