Related papers: Local electronic structure of rutile RuO$_2$
Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions.…
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…
Altermagnets, a recently discovered class of magnetic materials exhibiting ferromagnetic-like spin-split bands and antiferromagnetic-like compensated magnetic order, have attracted significant interest for next-generation spintronic…
The effect of Ru substitution on the local structure of layered SmFe$_{1-x}$Ru$_x$AsO$_{0.85}$F$_{0.15}$ superconductor has been studied by As $K$- and Sm $L_3$ - edges x-ray-absorption spectroscopy. The extended x-ray-absorption…
In strongly correlated electron materials, the electronic, spin, and charge degrees of freedom are closely intertwined. This often leads to the stabilization of emergent orders that are highly sensitive to external physical stimuli…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
We constructed, by the first-principles calculations, a magnetic phase diagram of Sr$_{2}$RuO$_4$ in the space spanned by structural distortions. Our phase diagram can qualitatively explain the experimental one for Ca$_{2-x}$Sr$_x$RuO$_4$.…
Using density functional calculations, we demonstrate that the spin-orbit coupling (SOC) of the Ir4+ ion plays an essential role in determining the antiferromagnetism of the hexagonal spin-chain system Sr3MIrO6 (M = Ni, Co) by tuning the…
We report strain engineering of superconductivity in RuO$_2$ singlecrystalline films, which are epitaxially grown on rutile TiO$_2$ and MgF$_2$ substrates with various crystal orientations. Systematic mappings between the superconducting…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
To leading order in displacement size, the scattering of electrons in a Cu-O plane from O displacements perpendicular to that plane is due to spin-orbit coupling. This scattering is investigated with the following results: (1) As a…
The emerging altermagnetic RuO2 with both compensated magnetic moments and broken time-reversal symmetry possesses nontrivial magneto-electronic responses and nonrelativistic spin currents, which are closely related to magnetic easy axis.…
The spin-orbit coupling (SOC) interactions, electron correlation effects and Hund coupling cooperate and compete with each other, leading to novel properties, quantum phase and non-trivial topological electronic behavior in iridium oxides.…
As a prototypical altermagnet, RuO$_{2}$ has been subject to many controversial reports regarding its magnetic ground state and the existence of crystal Hall effects. We obtained high-quality RuO$_{2}$ single crystal with a residual…
We study the modification of the electronic structure in the strong spin-orbit coupled Sr$_2$IrO$_4$ by epitaxial strain using density functional methods. Structural optimization shows that strain changes the internal structural parameters…
The odd-parity spin-triplet Cooper pairing states show a six-fold degeneracy for a quasi-two-dimensional electron system. In this article we show how spin-orbit coupling can lift this degeneracy for Sr_2RuO_4 taking the band structure based…
The electronic structures of the metallic and insulating phases of the alloy series Ca(2-x)Sr(x)RuO4 (0 <= x <= 2) are calculated using LDA, LDA+U and Dynamical Mean-Field Approximation methods. In the end members the groundstate…
We study theoretically resonant inelastic x-ray scattering (RIXS) at the Cu $L_3$-edge in a typical parent compound of high-$T_c$ cuprate superconductors La$_2$CuO$_4$ on the basis of a detailed electronic band structure. We construct a…
We have investigated electronic structures of antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site…
Rotation of MO6 (M = transition metal) octahedra is a key determinant of the physical properties of perovskite materials. Therefore, tuning physical properties, one of the most important goals in condensed matter research, may be…