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K0.75Na0.25IrO2 crystallizes in a triangular lattice with edge-sharing IrO6 octahedra and [IrO2]− layers, shows intrinsic in-gap states, nearly-free-electron feature, enhanced band-convergence under uniaxial strain and promising application prospect.

Few layer HfS2 flakes are studied by temperature, excitation and polarization-dependent Raman spectroscopy. In contrast, the fabricated device shows considerable photodetection properties under light laser power illumination.

The control of Mott phase is intertwined with the spatial reorganization of the electronic states. Out-of-equilibrium driving forces typically lead to electronic patterns that are absent at equilibrium, whose nature is however often elusive. Here, we unveil a nanoscale pattern formation in the Ca$_2$RuO$_4$ Mott insulator. We demonstrate how an applied electric field spatially reconstructs the insulating phase that, uniquely after switching off the electric field, exhibits nanoscale stripe domains. The stripe pattern has regions with inequivalent octahedral distortions that we directly observe through high-resolution scanning transmission electron microscopy. The nanotexture depends on the orientation of the electric field, it is non-volatile and rewritable. We theoretically simulate the charge and orbital reconstruction induced by a quench dynamics of the applied electric field providing clear-cut mechanisms for the stripe phase formation. Our results open the path for the design of non-volatile electronics based on voltage-controlled nanometric phases., 14 pages, 9 figures

The experiments in quantum spin Hall insulator candidate materials, such as HgTe/CdTe and InAs/GaSb heterostructures, indicate that in addition to the topologically protected helical edge modes these multilayer heterostructures may also support additional edge states, which can contribute to the scattering and the transport. We use first-principles calculations to derive an effective tight-binding model for HgTe/CdTe, HgS/CdTe and InAs/GaSb heterostructures, and we show that all these materials support additional edge states which are sensitive to the edge termination. We trace the microscopic origin of these states back to a minimal model supporting flat bands with a nontrivial quantum geometry that gives rise to polarization charges at the edges. We show that the polarization charges transform into the additional edge states when the flat bands are coupled to each other and to the other states to form the Hamiltonian describing the full heterostructure. Interestingly, in the HgTe/CdTe quantum wells the additional edge states are far away from the Fermi level so that they do not contribute to the transport but in the HgS/CdTe and InAs/GaSb heterostructures they appear within the bulk energy gap giving rise to the possibility of multimode edge transport. Finally, we demonstrate that because these additional edge modes are non-topological it is possible to remove them from the bulk energy gap by modifying the edge potential for example with the help of a side gate or chemical doping., Comment: 11 pages, 9 figures

The Dzyaloshinskii-Moriya interaction (DMI) manifesting in asymmetric layered ferromagnetic films gives rise to non-colinear spin structures stabilizing magnetization configurations with nontrivial topology. In this work magnetization reversal, magnetic domain alignment, and strength of DMI are related to the crystalline structure of W/Co/Pt multilayers grown by molecular beam epitaxy. The applied growth method enables the fabrication of layered systems with higher crystalline quality than commonly applied sputtering techniques. A relatively high value of the D coefficient was determined from the aligned magnetic domain stripe structure, substantially exceeding 2 mJ m-2. The highest value of DMI strength Deff = 2.64 mJ m-2 and surface DMI parameter DS = 1.83 pJ m-1 have been observed for a repetition number equal to 10. The experimental results correlate exactly with those obtained from the micromagnetic modelling and density functional theory calculations performed for the well-defined layered stacks. This high value of DMI strength originates from the additive contributions of the interfacial atomic Co layers at the two types of interfaces.

We have investigated the structural, electronic and magnetic properties of the Mott insulator Ca

First-principles calculations are performed to study the structural stability and spintronics properties of Janus MoGeSiP2As2 and WGeSiP2As2 monolayers. The high cohesive energies and the stable phonon modes confirm that both these structures are experimentally accessible. In contrast to pristine MoSi2P4, the Janus monolayers demonstrate reduced direct bandgaps and large spin-split states at K/-K. In addition, their spin textures exposed that breaking the mirror symmetry brings Rashba-type spin splitting in the systems which can be increased by using higher atomic spin-orbit coupling. The large valley spin splitting together with the Rashba splitting in these Janus monolayer structures can make a remarkable contribution to semiconductor valleytronics and spintronics.

Pressure not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the quasi-two-dimensional layered orthorhombic phase to three-dimensional cubic pyrite phase, metallization, and superconductivity under high pressure have been observed experimentally in TMDCs materials PdS2 and PdSe2. Here, we report a theoretical prediction of the pressure-induced evolutions of crystal structure and electronic structure of PdSSe, an isomorphous intermediate material of the orthorhombic PdS2 and PdSe2. A series of pressure-induced structural phase transitions from the layered orthorhombic structure into an intermediate phase, then to a cubic phase are revealed. The intermediate phase features the same structure symmetry as the ambient orthorhombic phase, except for drastic collapsed interlayer distances and striking changes of the coordination polyhedron. Furthermore, the structural phase transitions are accompanied by electronic structure variations from semiconductor to semimetal, which are attributed to bandwidth broaden and orbital-selective mechanisms. Especially, the cubic phase PdSSe is distinct from the cubic PdS2 and PdSe2 materials by breaking inversion and mirror-plane symmetries, but showing similar superconductivity under high pressure, which is originated from strong electron-phonon coupling interactions concomitant with topologically nontrivial Weyl and high-fold Fermions. The intricate interplay between lattice, charge, and orbital degrees of freedom as well as the topologically nontrivial states in these compounds will further stimulate wide interest to explore the exotic physics of the TMDCs materials., Comment: 21 pages main text, 6 figures,and Supplemental Material including 12 figures

We present a systematic study of the electronic and magnetic properties of two-dimensional ordered alloys, consisting of two representative hosts (MnPS

Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find that these heterostructures are energetically and dynamically stable due to high cohesive and binding energies, and no negative frequencies in the phonon spectra. The XSi2N4 (X= Ti, Mo, W) monolayers, the TiSi2N4/MoSi2N4-LH, MoSi2N4/WSi2N4-LH, and MoSi2N4/WSi2N4-VH possess a semiconducting nature with an indirect band gap ranging from 0.30 to 2.60 eV. At room temperature, the Cv values are found to be between 100 and 416 J/K.mol for the monolayers and their heterostructures, suggesting the better ability to retain heat with respect to transition metal dichalcogenides. Our study unveils the excellent attributes of XSi2N4 2D monolayers and their heterostructures, proposing them as potential candidates in nanoelectronics and thermoelectric applications.

It has been suggested that the enlarged spin susceptibility in topological insulators, described by Van Vleck's formalism, accounts for the ferromagnetism of bismuth-antimony topological chalcogenides doped with transition metal impurities. In contrast, earlier studies of HgTe and related topological systems pointed out that the interband analog of the Ruderman-Kittel-Kasuya-Yosida interaction (the Bloembergen-Rowland mechanism) leads to antiferromagnetic coupling between pairs of localized spins. Here, we critically revisit these two approaches, show their shortcomings, and elucidate why the magnitude of the interband contribution is small even in topological systems. From the proposed theoretical approach and our computational studies of magnetism in Mn-doped HgTe and CdTe, we conclude that, in the absence of band carriers, the superexchange dominates, and its sign depends on the coordination and charge state of magnetic impurities rather than on the topological class of the host material., 12 pages, 4 figures; new version contains extended Supplemental Material

We present a systematic study of the electronic and magnetic properties of two-dimensional ordered alloys, consisting of two representative hosts (MnPS$_3$ and NiPS$_3$) of transition metal phosphorus trichalcogenides doped with $3d$ elements. For both hosts our DFT+U calculations are able to qualitatively reproduce the ratios and signs of all experimentally observed magnetic couplings. The relative strength of all antiferromagnetic exchange couplings, both in MnPS$_3$ as well as in NiPS$_3$, can successfully be explained using an effective direct exchange model: they reveal that the third-neighbor exchange dominates in NiPS$_3$ due to the filling of the $t_{2g}$ subshell, whereas for MnPS$_3$ the first neighbor exchange is prevailed owing to the presence of the $t_{2g}$ magnetism. On the other hand, the nearest neighbor ferromagnetic coupling in NiPS$_3$ can only be explained using a more complex superexchange model and is (also) largely triggered by the absence of the $t_{2g}$ magnetism. For the doped systems, the DFT+U calculations revealed that magnetic impurities do not affect the magnetic ordering observed in the pure phases and thus in general in these systems ferromagnetism may not be easily induced by such a kind of elemental doping. However, unlike for the hosts, the first and second (dopant-host) exchange couplings are of similar order of magnitude. This leads to frustration in case of antiferromagnetic coupling and may be one of the reasons of the observed lower magnetic ordering temperature of the doped systems., 15 pages, 8 figures, 3 tables

We have performed electron transport and angle-resolved photo-emission spectroscopy (ARPES) measurements on single crystals of transition metal dipnictide TaAs

We calculate the electronic and optical properties of InAs/InAs$_{0.625}$Sb$_{0.375}$ superlattices within relativistic density functional theory. To have a good description of the electronic and optical properties, the modified Becke-Johnson exchange-correlation functional is pondered to correctly approximate the band gap. First, we analyze electronic and optical characteristics of bulk InAs and InSb, and then we investigate the InAs/InAs$_{0.625}$Sb$_{0.375}$ superlattice. The optical gaps deduced from the imaginary part of the dielectric function are associated with the characteristic interband transitions. We investigate the electronic and optical properties of the InAs/InAs$_{0.625}$Sb$_{0.375}$ superlattice with three lattice constants of the bulk InAs, GaSb and AlSb, respectively. It is observed that the electronic and optical properties strongly depend on the lattice constant. Our results support the presence of two heavy-hole bands with increasing in-plane effective mass as we go far from the Fermi level. We notice a considerable decrease in the energy gaps and the effective masses of the heavy-holes in the k$_x$-k$_y$ plane compared to the bulk phases of the parent compounds. We demonstrate that the electrons are s-orbitals delocalized in the entire superlattice, while the holes have mainly 5p-Sb character localized in the In(As,Sb) side of the superlattice. In the superlattice, the low-frequency absorption spectra greatly increase when the electric field is polarized orthogonal to the growth axis allowing the applicability of III-V compounds for the long-wavelength infrared detectors., Comment: 11 figures, 13 pages

We used first-principles calculations to investigate the laterally stitched monolayered MoSi2N4/XSi2N4 (X=W, Ti) 2D heterostructures. The structural stability of such heterostructures is confirmed by the phonon spectra exhibiting no negative frequencies. From the electronic band structures, the MoSi2N4/WSi2N4-lateral heterostructure (MWLH) shows semiconducting nature with an indirect bandgap of 2.35 eV, while the MoSi2N4/TiSi2N4-lateral heterostructure (MTLH) revealed metallic behavior. Moreover, the effect of biaxial strain on the electronic and optical properties of MWLH is studied, which indicated substantial modifications in their electronic and optical spectra. In particular, an indirect to direct bandgap semiconducting transition can be achieved in MWLH via compressive strain. Besides, the absorbance, transmittance and reflectance spectra can effectively be tuned by means of biaxial strain. Our findings provide insights into the strain engineering of electronic and optical features, which could pave the way for future nano- and optoelectronic applications., Comment: 22 paeges, 4 figures

We present density functional theory calculations for the low-${T}_{c}$ metallic ferromagnet ${\mathrm{La}}_{5}{\mathrm{Co}}_{2}{\mathrm{Ge}}_{3}$ at ambient and applied pressures. Our investigations reveal that the system is a quasi-one-dimensional ferromagnet with a peculiar coexistence of two different orbital-selective magnetic moments at two crystallographically inequivalent cobalt atoms, Co1 and Co2. Namely, due to different crystal-field splitting, the magnetic moment of Co1 atoms predominantly derives from ${d}_{xz}$ orbital whereas of Co2 atoms from ${d}_{xy}$ orbital. Consequently, Co1 and Co2 atoms develop unequal net magnetic moments, a feature that gives rise to a periodic, spatial modulation of magnetization along the crystallographic $c$-direction. The amplitude of the spatial modulation, small at ambient pressure, drastically increases with applied pressure, until Co2 atoms become nonmagnetic. With a help of a toy model mimicking found orbital-selective ferromagnetic order, we demonstrate that the increasing amplitude of spatial modulation provides a consistent interpretation to the recently observed resistivity anomaly emerging at applied pressure identified as the appearance of the new state. Although the proposed here the structural origin of the spatial modulation of magnetic moments in ${\mathrm{La}}_{5}{\mathrm{Co}}_{2}{\mathrm{Ge}}_{3}$ is an alternative one to the advocated for this material ferromagnetic quantum criticality avoidance, the effects of quantum fluctuations can still play an important role at pressure larger than up-to-date measured 5 GPa.

In oxide heterostructures, different materials are integrated into a single artificial crystal, resulting in a breaking of inversion-symmetry across the heterointerfaces. A notable example is the interface between polar and non-polar materials, where valence discontinuities lead to otherwise inaccessible charge and spin states. This approach paved the way to the discovery of numerous unconventional properties absent in the bulk constituents. However, control of the geometric structure of the electronic wavefunctions in correlated oxides remains an open challenge. Here, we create heterostructures consisting of ultrathin SrRuO$_3$, an itinerant ferromagnet hosting momentum-space sources of Berry curvature, and LaAlO$_3$, a polar wide-bandgap insulator. Transmission electron microscopy reveals an atomically sharp LaO/RuO$_2$/SrO interface configuration, leading to excess charge being pinned near the LaAlO$_3$/SrRuO$_3$ interface. We demonstrate through magneto-optical characterization, theoretical calculations and transport measurements that the real-space charge reconstruction modifies the momentum-space Berry curvature in SrRuO$_3$, driving a reorganization of the topological charges in the band structure. Our results illustrate how the topological and magnetic features of oxides can be manipulated by engineering charge discontinuities at oxide interfaces., 5 pages main text (4 figures), 29 pages of supplementary information

Electrons with large kinetic energy have a superconducting instability for infinitesimal attractive interactions. Quenching the kinetic energy and creating a flat band renders an infinitesimal repulsive interaction the relevant perturbation. Thus, flat band systems are an ideal platform to study the competition of superconductivity and magnetism and their possible coexistence. Recent advances in the field of twisted bilayer graphene highlight this in the context of two-dimensional materials. Two dimensions, however, put severe restrictions on the stability of the low-temperature phases due to enhanced fluctuations. Only three-dimensional flat bands can solve the conundrum of combining the exotic flat-band phases with stable order existing at high temperatures. Here, we present a way to generate such flat bands through strain engineering in topological nodal-line semimetals. We present analytical and numerical evidence for this scenario and study the competition of the arising superconducting and magnetic orders as a function of externally controlled parameters. We show that the order parameter is rigid because the quantum geometry of the Bloch wave functions leads to a large superfluid stiffness. Using density-functional theory and numerical tight-binding calculations we further apply our theory to strained rhombohedral graphite and CaAgP materials., Comment: 8 pages + Appendix, contains link to data repository. v2: change of title, extended introduction and discussion, two new sections in the Appendix

We perform a comparative study of the $\mathrm{K}{\mathrm{Cr}}_{3}{\mathrm{As}}_{3}$ and the ${\mathrm{K}}_{2}{\mathrm{Cr}}_{3}{\mathrm{As}}_{3}$ quasi-one-dimensional compounds and show that the strong interplay between the lattice and the spin degrees of freedom promotes a collinear ferrimagnetic ground state within the chains in the presence of intrachain antiferromagnetic couplings. We propose that the interchain antiferromagnetic coupling in $\mathrm{K}{\mathrm{Cr}}_{3}{\mathrm{As}}_{3}$ plays a crucial role in the experimentally observed spin-glass phase with low critical temperature. In the same region of the parameter space, we predict ${\mathrm{K}}_{2}{\mathrm{Cr}}_{3}{\mathrm{As}}_{3}$ to be nonmagnetic but on the verge of magnetism, sustaining interchain ferromagnetic spin fluctuations while the intrachain spin fluctuations are antiferromagnetic.

We present the effects of spin-orbit coupling on the low-energy bands and Fermi surface of the recently discovered pressure-induced superconductor CrAs. We apply the L\"owdin down-folding procedure to a tight-binding hamiltonian that includes the intrinsic spin-orbit interaction, originating from the Cr 3d electrons as well as from As 4p ones. Our results indicate that As contributions have negligible effects, whereas the modifications to the band structure and the Fermi surface can be mainly ascribed to the Cr contribution. We show that the inclusion of the spin-orbit interaction allows for a selective removal of the band degeneracy due to the crystal symmetries, along specific high symmetry lines. Such release of the band degeneracy naturally determines a reconstruction of the Fermi surface, including the possibility of changing the number of pockets., Comment: 7 pages, 6 figures, 1 table

Breaking time-reversal symmetry in three-dimensional topological insulator thin films can lead to different topological quantum phases, such as the Chern insulator (CI) phase and the axion insulator (AI) phase. Using first-principles density functional theory methods, we investigate the onset of these two topological phases in a trilayer heterostructure consisting of a ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$ $({\mathrm{Bi}}_{2}{\mathrm{Te}}_{3})$ TI thin film sandwiched between two antiferromagnetic MnTe layers. We find that an orthogonal exchange field from the MnTe layers, stabilized by a small anisotropy barrier, opens an energy gap of the order of 10 meV at the Dirac point of the TI film. A topological analysis demonstrates that, depending on the relative orientation of the exchange field at the two interfaces, the total Chern number of the system is either $\mathcal{C}=1$ or $\mathcal{C}=0$, characteristic of the CI and AI phases, respectively. Nontopological surface states inside the energy-gap region, caused by the interface potential, complicate this identification. Remarkably though, the calculation of the anomalous Hall conductivity shows that such nontopological surface states do not affect the topology-induced transport properties. Given the size of the exchange gap, we estimate that gapless chiral edge states, leading to the quantum anomalous Hall effect, should emerge on the sidewalls of these heterostructures in the CI phase for widths $\ensuremath{\ge}200$ nm. We also discuss the possibility of inducing transitions between the CI and the AI phases by means of the spin-orbit torque caused by the spin Hall effect in an adjacent conducting layer.

The helimagnet FeP is part of a family of binary pnictide materials with the MnP-type structure which share a nonsymmorphic crystal symmetry that preserves generic band structure characteristics through changes in elemental composition. It shows many similarities, including in its magnetic order, to isostructural CrAs and MnP, two compounds that are driven to superconductivity under applied pressure. Here we present a series of high magnetic field experiments on high quality single crystals of FeP, showing that the resistance not only increases without saturation by up to several hundred times its zero field value by 35 T, but that it also exhibits an anomalously linear field dependence over the entire field range when the field is aligned precisely along the crystallographic c-axis. A close comparison of quantum oscillation frequencies to electronic structure calculations links this orientation to a semi-Dirac point in the band structure which disperses linearly in a single direction in the plane perpendicular to field, a symmetry-protected feature of this entire material family. We show that the two striking features of MR-large amplitude and linear field dependence-arise separately in this system, with the latter likely due to a combination of ordered magnetism and topological band structure., Comment: 10 pages, 6 figures

Exchange coupling between localized spins and band or topological states accounts for giant magnetotransport and magnetooptical effects as well as determines spin-spin interactions in magnetic insulators and semiconductors. However, even in archetypical dilute magnetic semiconductors such as Cd$_{1-x}$Mn$_x$Te and Hg$_{1-x}$Mn$_x$Te the evolution of this coupling with the wave vector is not understood. A series of experiments have demonstrated that exchange-induced splitting of magnetooptical spectra of Cd$_{1-x}$Mn$_x$Te and Zn$_{1-x}$Mn$_x$Te at the L points of the Brillouin zone is, in contradiction to the existing theories, more than one order of magnitude smaller compared to its value at the zone center and can show an unexpected sign of the effective Land\'e factors. The origin of these findings we elucidate quantitatively by combining: (i) relativistic first-principles density functional calculations; (ii) a tight-binding approach that takes carefully into account k-dependence of the potential and kinetic sp-d exchange interactions; (iii) a theory of magnetic circular dichroism (MCD) for $E_1$ and $E_1$ + $\Delta_1$ optical transitions, developed here within the envelope function $kp$ formalism for the L point of the Brillouin zone in zinc-blende crystals. This combination of methods leads to the conclusion that the physics of MCD at the boundary of the Brillouin zone is strongly affected by the strength of two relativistic effects in particular compounds: (i) the mass-velocity term that controls the distance of the conduction band at the L point to the upper Hubbard band of Mn ions and, thus, a relative magnitude and sign of the exchange splittings in the conduction and valence bands; (ii) the spin-momentum locking by spin-orbit coupling that reduces exchange splitting depending on the orientation of particular L valleys with respect to the magnetization direction., Comment: 20 pages, 6 figures

We demonstrate the stability of ferromagnetic order of one unit cell thick optimally doped manganite (La0.7Ba0.3MnO3, LBMO) epitaxially grown between two layers of SrRuO3 (SRO) by using x-ray magnetic circular dichroism. At low temperature, LBMO shows an inverted hysteresis loop due to the strong antiferromagnetic coupling to SRO. Moreover, above SRO T C, manganite still exhibits magnetic remanence. Density Functional Theory calculations show that coherent interfaces of LBMO with SRO hinder electronic confinement and the strong magnetic coupling enables the increase in the LBMO T C. From the structural point of view, interfacing with SRO enables LBMO to have octahedral rotations similar to bulk. All these factors jointly contribute for stable ferromagnetism up to 130 K for a one unit cell LBMO film.

We have performed electron transport and ARPES measurements on single crystals of transition metal dipnictide TaAs2 cleaved along the ($\overline{2}$ 0 1) surface which has the lowest cleavage energy. A Fourier transform of the Shubnikov-de Haas oscillations shows four different peaks whose angular dependence was studied with respect to the angle between the magnetic field and the [$\overline{2}$ 0 1] direction. The results indicate the elliptical shape of the Fermi surface cross-sections. Additionally, a mobility spectrum analysis was carried out, which also reveals at least four types of carriers contributing to the conductance (two kinds of electrons and two kinds of holes). ARPES spectra were taken on freshly cleaved ($\overline{2}$ 0 1) surface and it was found that bulk states pockets at the constant energy surface are elliptical, which confirms the magnetotransport angle dependent studies. First-principles calculations support the interpretation of the experimental results. The theoretical calculations better reproduce the ARPES data if the theoretical Fermi level is increased, which is due to a small n-doping of the samples. This shifts the Fermi level closer to the Dirac point, allowing to investigate the physics of the Dirac and Weyl points, making this compound a platform for the investigation of the Dirac and Weyl points in three-dimensional materials., Comment: 12 pages, 13 figures

Charge density wave (CDW) instability and pressure-induced superconductivity in bulk $1T\ensuremath{-}\mathrm{Nb}{\mathrm{S}}_{2}$ are predicted theoretically by first-principles calculations. We reveal a CDW instability toward the formation of a stable commensurate CDW order, resulting in a $\sqrt{13}\ifmmode\times\else\texttimes\fi{}\sqrt{13}$ structural reconstruction featured with star-of-David clusters. The CDW phase exhibits one-dimensional metallic behavior with in-plane flatband characteristics and coexists with an orbital-density-wave order predominantly contributed by the $4{d}_{{z}^{2}\ensuremath{-}{r}^{2}}$ orbital from the inner Nb atoms of the star-of-David cluster. By doubling the cell of the commensurate CDW phase along the layer stacking direction, a metal-insulator transition may be realized in the CDW phase in cases where the interlayer antiferromagnetic ordering and Coulomb correlation effect have been considered simultaneously. Bare electron susceptibility, phonon linewidth, and electron-phonon coupling calculations suggest that the CDW instability is driven by softened phonon modes due to the strong electron-phonon coupling interactions. CDW order can be suppressed by pressure, concomitant with the appearance of the superconductivity. Our theoretical predictions call for experimental investigations to further clarify the transport and magnetic properties of $1T\ensuremath{-}\mathrm{Nb}{\mathrm{S}}_{2}$. Furthermore, it would also be very interesting to explore the possibility to realize the CDW order coexisting with the superconductivity in bulk $1T\ensuremath{-}\mathrm{Nb}{\mathrm{S}}_{2}$.

Based on first-principles simulations and calculations, we explore the evolutions of crystal structure, electronic structure, and transport properties of quasi-two-dimensional layered $\mathrm{Pd}{\mathrm{S}}_{2}$ under compression by uniaxial stress and hydrostatic pressure. An interesting ferroelastic phase transition with lattice reorientation is revealed under uniaxial compressive stress, which originates from the bond reconstructions of the unusual $\mathrm{Pd}{\mathrm{S}}_{4}$ square-planar coordination. By contrast, the layered structure transforms into a three-dimensional cubic pyrite-type structure under hydrostatic pressure. In contrary to the experimentally proposed coexistence of layered $\mathrm{Pd}{\mathrm{S}}_{2}$-type structure with cubic pyrite-type structure at intermediate pressure range, we predict that the compression-induced intermediate phase will show the same structure symmetry as the ambient phase, except for sharply shrinking interlayer distances. The coordination of the Pd ions not only plays crucial roles in the structural transition, but also leads to electronic structure and transport property variations, which changes from square planar to distorted octahedron in the intermediate phase, resulting in bandwidth broadening and orbital-selective metallization. In addition, the superconductivity in the cubic pyrite-type structure comes from the strong electron-phonon coupling in the presence of topological nodal-line states. The strong interplay between structural transition, metallization, and superconductivity in $\mathrm{Pd}{\mathrm{S}}_{2}$ provides a good platform to study the fundamental physics of the interactions between crystal structure and transport behavior, and the competition or cooperation between diverse phases.

Oxide heterointerfaces constitute a rich platform for realizing novel functionalities in condensed matter. A key aspect is the strong link between structural and electronic properties, which can be modified by interfacing materials with distinct lattice symmetries. Here we determine the effect of the cubic-tetragonal distortion of $\text{SrTiO}_3$ on the electronic properties of thin films of $\text{SrIrO}_3$, a topological crystalline metal hosting a delicate interplay between spin-orbit coupling and electronic correlations. We demonstrate that below the transition temperature at 105 K, $\text{SrIrO}_3$ orthorhombic domains couple directly to tetragonal domains in $\text{SrTiO}_3$. This forces the in-phase rotational axis to lie in-plane and creates a binary domain structure in the $\text{SrIrO}_3$ film. The close proximity to the metal-insulator transition in ultrathin $\text{SrIrO}_3$ causes the individual domains to have strongly anisotropic transport properties, driven by a reduction of bandwidth along the in-phase axis. The strong structure-property relationships in perovskites make these compounds particularly suitable for static and dynamic coupling at interfaces, providing a promising route towards realizing novel functionalities in oxide heterostructures., 5 pages, 4 figures

Relating the band structure of correlated semimetals to their transport properties is a complex and often open issue. The partial occupation of numerous electron and hole bands can result in properties that are seemingly in contrast with one another, complicating the extraction of the transport coefficients of different bands. The 5d oxide SrIrO3 hosts parabolic bands of heavy holes and light electrons in gapped Dirac cones due to the interplay between electron-electron interactions and spin-orbit coupling. We present a multifold approach relying on different experimental techniques and theoretical calculations to disentangle its complex electronic properties. By combining magnetotransport and thermoelectric measurements in a field-effect geometry with first-principles calculations, we quantitatively determine the transport coefficients of different conduction channels. Despite their different dispersion relationships, electrons and holes are found to have strikingly similar transport coefficients, yielding a holelike response under field-effect and thermoelectric measurements and a linear, electronlike Hall effect up to 33 T., Comment: 5 pages, 4 figures

The perovskite system Pb(Fe1-xMnx)2/3W1/3O3 (0 ≤ x ≤ 1, PFMWO) has been prepared by conventional solid-state reaction under different sintering conditions. Structures and phase composition as well as thermal, magnetic and dielectric properties of the compounds have been systematically investigated experimentally and by first-principles density functional calculations. A clean perovskite phase is established at room temperature for compositions 0 ≤ x ≤ 0.4. Rietveld refinements of X-ray and neutron powder diffraction patterns demonstrate that the compounds crystallize in space group Pm-3m (0 ≤ x ≤ 0.4). The degree of ordering of the Fe and W/Mn cations was found to depend on the concentration of Mn. First-principles calculations suggest that the structural properties of PFMWO are strongly influenced by the Jahn-Teller effect. The PFMWO compounds behave as relaxor ferroelectrics at weak Mn-doping with a dielectric constant that rapidly decreases with increasing Mn content. A low temperature antiferromagnetic G-type order with propagation vector k = (1/2,1/2,1/2) is derived from neutron powder diffraction data for the samples with x ≤ 0.4. However with increasing doping concentration, the magnetic order is perturbed. First-principles calculations show that the dominant exchange coupling is antiferromagnetic and occurs between nearest neighbor Fe atoms. When the system is doped with Mn, a relatively weak ferromagnetic (FM) interaction between Fe and Mn atoms emerges. However, due to the presence of this FM interaction, the correlation length of the magnetic order is greatly shortened already at rather low doping levels.

The tetragonal phase of chromium (III) oxide, although unstable in the bulk, can be synthesized in epitaxial heterostructures. Theoretical investigation by density-functional theory predicts an antiferromagnetic ground state for this compound. We demonstrate experimentally antiferromagnetism up to 40 K in ultrathin films of $t\text{\ensuremath{-}}\mathrm{C}{\mathrm{r}}_{2}{\mathrm{O}}_{3}$ by electrical measurements exploiting interface effect within a neighboring ultrathin Pt layer. We show that magnetotransport in Pt is affected by both spin-Hall magnetoresistance and magnetic proximity effect while we exclude any role of magnetism for the low-temperature resistance anomaly observed in Pt.

We use relativistic ab-initio methods combined with model Hamiltonian approaches to analyze the normal-phase electronic and structural properties of the recently discovered WP superconductor. Remarkably, the outcomes of such study can be employed to set fundamental connections among WP and the CrAs and MnP superconductors belonging to the same space group. One of the key features of the resulting electronic structure is represented by the occurrence of multiple band crossings along specific high symmetry lines of the Brilloiun zone. In particular, we demonstrate that the eight-fold band degeneracy obtained along the SR path at (kx,ky)=(Pi,Pi) is due to inversion-time reversal invariance and a pair of nonsymmorphic symmetries. The presence of multiple degenerate Fermi points along the SR direction constraints the topology of the Fermi surface, which manifests distinctive marks when considering its evolution upon band filling variation. If the Fermi level crosses the bands along the SR line as it happens at the nominal filling of the MnP, these Fermi surfaces are open or closed Fermi pockets. Moving the relative position of the Fermi level away from the eight-fold degenerate bands as for the WP and CrAs compounds, the electronic changeover exhibits a simultaneous modification of the Fermi surface dimensionality and topology. Four two-dimensional (2D) Fermi surface sheets are centered around the SR line with a corrugated profile along the kz direction. Moreover, we show that the spin-orbit interaction determines a selective removal of the band degeneracy and, consequently, a splitting of the quasi 2D Fermi sheets, as it happens in WP. Finally, we comment on the connections between our results and recent experimental and theoretical proposals about the triplet superconductivity in this class of compounds., Comment: 18 pages, 18 figures, 2 table. Accepted in PRM