Related papers: Charge transfer model for the electronic structure…
We study the correlated electronic structure of single-layer iridates based on structurally-undistorted Ba$_2$IrO$_4$. Starting from the first-principles band structure, the interplay between local Coulomb interactions and spin-orbit…
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
Based on a comprehensive perusal of experimental results, we construct a microscopic model describing the normal state of layered 4d oxide Sr_2 RuO_4 incorporating relevant quantum chemical features of the material. The high-T anomalies are…
Dielectric and magnetic phenomena in spin and charge frustrated system RFe2O4 (R is a rare-earth metal ion) are studied. An electronic model for charge, spin and orbital degrees in a pair of triangular-lattice planes is derived. We analyze…
By means of the Boltzmann equation, we have calculated some magnetotransport quantities for the layered multi-orbital compound Sr$_2$RuO$_4$. The Hall coefficient, the magnetoresistance and the in-plane resistivity have been determined…
The orbital shapes and charge disproportionations at nominal Mn$^{3+}$ and Mn$^{4+}$ sites for the charge- and orbital-ordered phases have been studied on half-doped manganites Pr(Sr$_{0.1}$Ca$_{0.9}$)$_2$Mn$_2$O$_7$ and…
Triple-layered ruthenate Sr$_4$Ru$_3$O$_{10}$ shows a first-order itinerant metamagnetic transition for in-plane magnetic fields. Our experiments revealed rather surprising behavior in the low-temperature transport properties near this…
Combining macroscopic and diffraction methods we have studied the electric, magnetic and struc- tural properties of RE_(1-x)Ca_xTiO_3 (RE=Y, Er, Lu) focusing on the concentration range near the metal-insulator transition. The insulating…
Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and…
One way to induce insulator to metal transitions in the spin-orbit Mott insulator Sr2IrO4 is to substitute iridium with transition metals (Ru, Rh). However, this creates intriguing inhomogeneous metallic states, which cannot be described by…
Using the multiband $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional MnO$_3$ lattice such as realized in LaMnO$_3$. The orbital order is induced and…
Recent observations of an 80 K superconductor in La$_3$Ni$_2$O$_7$ under high pressure have attracted significant attention. Recent experiments indicate that La$_3$Ni$_2$O$_7$ may be in the charge transfer regime, challenging the previous…
The body centered tetragonal structure of Sr_2RuO_4 gives rise to umklapp scattering enhanced inter-plane pair correlations in the d_{yz} and d_{zx} orbitals. Based on symmetry arguments, Hund's rule coupling, and a bosonized description of…
Charge density waves in transition metal dichalcogenides have been intensively studied for their close correlation with Mott insulator, charge-transfer insulator, and superconductor. VTe2 monolayer recently comes into sight because of its…
We introduce and investigate an effective five-band model for $t_{2g}$ and $e_g$ electrons to describe doped cobalt oxides with Co$^{3+}$ and Co$^{4+}$ ions in two-dimensional CoO$_2$ triangular lattice layers, as in Na$_{1-x}$CoO$_2$. The…
We report a site-separated $^{17}$O-NMR study of the layered perovskite ruthenate Sr$_3$Ru$_2$O$_7$, which exhibits nearly two-dimensional transport properties and itinerant metamagnetism at low temperatures. The local hole occupancies and…
A model of charge transfer mechanism from CuO chains to CuO2 planes has been proposed to account for doping of the planes, assuming that only chains containing more than three oxygen atoms can contribute to hole transfer. Only chains with…
Using spectroscopic ellipsometry, we study the optical conductivity sigma(omega) of insulating LaSrMnO4 in the energy range of 0.75-5.8 eV from 15 to 330 K. The layered structure gives rise to a pronounced anisotropy. A multipeak structure…
In this work, we use three different numerical techniques to study the charge transport properties of a system in the two-level SU(2) (2LSU2) regime, obtained from an SU(4) model Hamiltonian by introducing orbital mixing of the degenerate…