Related papers: Orbital ordering in frustrated Jahn-Teller systems
The Mott insulating perovskite KCuF3 is considered the archetype of an orbitally-ordered system. By using the LDA+dynamical mean-field theory (DMFT) method, we investigate the mechanism for orbital-ordering (OO) in this material. We show…
Orbitally degenerate systems provide a promising platform for realizing novel quantum phases driven by spin-orbital exchange interactions, as described by the Kugel-Khomskii model. Spinel vanadates, in which orbital degrees of freedom…
Does the quasi one-dimensional titanium pyroxene NaTiSi2O6 exhibit the novel {\it orbital-Peierls} state? We calculate its groundstate properties by three methods: Monte Carlo simulations, a spin-orbital decoupling scheme and a mapping onto…
Strongly-correlated transition-metal oxides are widely known for their various exotic phenomena. This is exemplified by rare-earth nickelates such as LaNiO$_{3}$, which possess intimate interconnections between their electronic, spin, and…
The existence of rich Fermiology in anomalous metal phase in exotic superconductors has attracted considerable interests, as exemplified in copper, iron-based, and intermetallic frustrated kagome-based compounds. A common feature in these…
In systems where electrons form both dispersive bands and small local spins, we show that changes of the spin configuration can tune the bands through a Lifshitz transition, resulting in a continuous metal-insulator transition associated…
We present our theoretical results on the mechanism of two transitions in vanadium spinel oxides $A$V$_2$O$_4$ ($A$=Zn, Mg, or Cd) in which magnetic V cations constitute a geometrically-frustrated pyrochlore structure. We have derived an…
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
{\it Ab-initio} studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two perovskite systems, LaMnO$_3$ and…
Here we present a neutron scattering-based study of magnetic excitations and magnetic order in NaYbO$_2$ under the application of an external magnetic field. The crystal electric field-split $J = 7/2$ multiplet structure is determined,…
The high-pressure behaviour of Na$_2$CuF$_4$ is explored by powder neutron diffraction and density functional theory (DFT) calculations. A first-order phase transition is observed to take place between 2.4 - 2.9 GPa, involving a…
We study the effects of the degeneracy of the $e_g$ orbitals as well as the double exchange interaction with $t_{2g}$ spins in perovskite transition-metal oxides. In addition to the spin field ${\vec S}_i$, the isospin field ${\vec T}_i$ is…
An anomalously high valence state sometimes shows up in transition-metal oxide compounds. In such systems, holes tend to occupy mainly the ligand $p$ orbitals, giving rise to interesting physical properties such as superconductivity in…
The debate over the orbital order in layered triangular lattice system NaTiO$_2$ has been rekindled by the recent experiments of McQueen, et al. \cite{cava} on NaVO$_2$ ({\em Phys. Rev. Lett.} {\bf 101}, 166402 (2008)). In view of this, the…
The average structure of the solid solution LaMn$_{1-x}$Ga$_x$O$_3$ (LMGO) has been investigated from a symmetry-motivated approach utilizing synchrotron x-ray and neutron powder diffraction techniques. We show experimentally that a…
There is great interest in hybrid organic-inorganic materials such as metal-organic frameworks (MOFs). The compounds [C(NH$_{2}$)$_{3}$]M(HCOO)$_{3}$, where M=Cu$^{2+}$ or Cr$^{2+}$ are Jahn-Teller (JT) active ions, are MOF with perovskite…
We present our theoretical results on the ground states in layered triangular-lattice compounds ANiO2 (A=Na, Li, Ag). To describe the interplay between charge, spin, orbital, and lattice degrees of freedom in these materials, we study a…
The exchange interactions and magnetic structure in layered system CuMnO2 (mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with triangular layers distorted due to orbital ordering of the Mn3+ ions, are studied by…
A layered iron oxide \rfeo ($R$: rare-earth elements) is an exotic dielectric material with charge-order (CO) driven electric polarization and magnetoelectric effect caused by spin-charge coupling. In this paper, a theory of electronic…
Low-temperature states of polycrystalline samples of a frustrated pyrochlore oxide Tb$_{2+x}$Ti$_{2-x}$O$_{7+y}$ have been investigated by specific heat, magnetic susceptibility, and neutron scattering experiments. We have found that this…