Related papers: Orbitally-driven Peierls state in spinels
Using first-principles electronic structure calculations, we have extensively studied the electronic and magnetic properties of alkali sodium superoxide (NaO2) in comparison with that of potassium superoxide (KO2) both at high and low…
We have investigated the low-temperature magnetism of sodium superoxide (NaO$_{2}$), in which spin, orbital, and lattice degrees of freedom are closely entangled. The magnetic susceptibility shows anomalies at $T_{1}=220$ K and $T_{2}=190$…
On the basis of ab initio density functional theory (DFT) calculations, we derive the underlying microscopic model Hamiltonian for TiOCl, a unique system that shows two consecutive phase transitions from a Mott insulator to a spin-Peierls…
We investigate the magnetic field dependence of the spin-Peierls transition in NaV$_2$O$_5$ in the field range 16T-30T. The transition temperature exhibits a very weak variation with the field, suggesting a novel mechanism for the formation…
We investigate the metal-insulator transition in the layered Ruddelsden Popper series of strontium iridates Srn+1IrnO3n+1. Tight-binding models of t2g orbitals for n = 1, 2, and infinity are constructed, and changes in band dispersion due…
Spin-orbit interactions are known to have drastic effects on the band structure of heavy-element-based materials. Celebrated examples are the recently identified 3D and 2D topological insulators. In those systems transport takes place at…
Multilayer (TiO$_2$)$_m$/(VO$_2$)$_n$ nanostructures ($d^1$ - $d^0$ interfaces with no polar discontinuity) show a metal-insulator transition with respect to the VO$_2$ layer thickness in first principles calculations. For $n$ $\geq$ 5…
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…
We predict a new type of phase transition in a quasi-two dimensional system of electrons at high magnetic fields, namely the stabilization of a density wave which transforms a two dimensional open Fermi surface into a periodic chain of…
The transition metal spinel MgTi$_2$O$_4$ undergoes a metal-insulator transition on cooling below $T_{M-I} = 260$ K. A sharp reduction of the magnetic susceptibility below $T_{M-I}$ suggests the onset of a magnetic singlet state. Using…
A systematic study of the electronic structure in perovskite manganites is presented. The effective Hamiltonian is derived by taking into account the degeneracy of $e_g$ orbitals and strong electron correlation in Mn ions. The spin and…
Landau's Fermi-liquid theory is the standard model for metals, characterized by the existence of electron quasiparticles near a Fermi surface as long as Landau's interaction parameters lie below critical values for instabilities. Recently,…
We propose boundary obstructed topological phases caused by Wannier orbital shift between ordinary atomic sites, which, however, cannot be indicated by symmetry eigenvalues at high symmetry momenta (symmetry indicators) in bulk. On the open…
The microscopic mechanism of the metal-insulator transition is studied by orbital-resolved 51V NMR spectroscopy in a prototype of the quasi-one-dimensional system V6O13. We uncover that the transition involves a site-selective d orbital…
Although multiferroics have undergone extensive examination for several decades, the occurrence of ferroelectricity induced by orbital order is only scarcely documented. In this study, we propose the existence of spontaneous ferroelectric…
Unlike charge and spin, the orbital degree of freedom of electrons in transition metal oxides is difficult to detect. We present the theoretical study of a new detection method in metallic orbitally active systems by analyzing the…
Ultrafast dynamics across the photoinduced three-dimensional Peierls-like insulator-metal (IM) transition in CuIr$_{2}$S$_{4}$ was investigated by means of the all-optical ultrafast multi-pulse time-resolved spectroscopy. The structural…
Motivated by recent experiments, we present a comprehensive theoretical study of the geometrically frustrated strongly correlated magnetic insulator Mn$_3$O$_4$ spinel oxide based on a microscopic Hamiltonian involving lattice, spin and…
Alkali superoxides differ from conventional transition metal magnets, exhibit magnetism from partially occupied oxygen molecular $\pi^*$-orbitals. Among them, CsO$_2$ stands out for its potential to exhibit novel quantum collective…
This review discusses the multifaceted electronic properties of spinel oxides with a particular focus on Lithium Vanadate (LiV2O4), Lithium Titanate (LiTi2O4), and Magnesium Titanate (MgTi2O4). We selected LiTi2O4, LiV2O4, and MgTi2O4…