Orbital and magnetic transitions in geometrically-frustrated vanadium spinels -- Monte Carlo study of an effective spin-orbital-lattice coupled model --

Using ab initio calculations based on the correlated band theory, we have investigated the quasi-one-dimensional chain system $\beta$-V$_2$O(PO$_4$), showing both charge and spin orderings. Even in the uncorrelated region, the pure transition from the tetragonal to the monoclinic structure leads to a sizable charge difference between the two types of V ions, regardless of magnetic orders. In the ferrimagnetic phase, inclusion of the on-site Coulomb repulsion $U$ leads to a fu...

We show theoretically that spin and orbital degrees of freedom in the pyrochlore oxide Y2Mo2O7, which is free of quenched disorder, can exhibit a simultaneous glass transition, working as dynamical randomness to each other. The interplay of spins and orbitals is mediated by the Jahn-Teller lattice distortion that selects the choice of orbitals, which then generates variant spin exchange interactions ranging from ferromagnetic to antiferromagnetic ones. Our Monte Carlo simulat...

Above 40K, the magnetic susceptibility of the heavy Fermion spinel LiV2O4 has many features in common with those of geometrically frustrated magnetic insulators, while its room temperature resistivity comfortably exceeds the Mott-Regel limit. This suggests that local magnetic moments, and the underlying geometry of the pyrochlore lattice, play an important role in determining its magnetic properties. We extend a recently introduced tetragonal mean field theory for insulating ...

We study magnetic excitations in vanadium spinel oxides AV$_2$O$_4$ (A=Zn, Mg, Cd) using two models: first one is a superexchange model for vanadium S=1 spins, second one includes in addition spin-orbit coupling, and crystal anisotropy. We show that the experimentally observed magnetic ordering can be obtained in both models, however the orbital ordering is different with and without spin-orbit coupling and crystal anisotropy. We demonstrate that this difference strongly affe...

Motivated by recent interest in quasi-one-dimensional compound CaV2O4, we study the ground states of a spin-orbital chain characterized by an Ising-like orbital Hamiltonian and frustrated interactions between S=1 spins. The on-site spin-orbit interaction and Jahn-Teller effect compete with inter-site superexchange leading to a rich phase diagram in which an antiferro-orbital phase is separated from the orbital paramagnet by a continuous Ising transition. Two distinct spin liq...

Vanadium Sesquioxide (V$_2$O$_3$) is an antiferromagnetic insulator below $T_{\mathrm N}\approx$ 155 K. The magnetic order is not of C- or G-type as one would infer from the bipartite character of the hexagonal basal plane in the high-temperature corundum structure. In fact, the N\'eel transition is accompanied by a monoclinic distortion that makes one bond of the honeycomb plane inequivalent from the other two, thus justifying a magnetic structure with one ferromagnetic bond...

We study the magnetic ordering of Vanadium spinels by Quantum Monte Carlo simulations of a three-band Hubbard model. Vanadium spinels, AV$_2$O$_4$, exhibit a unique "up-up-down-down" spin ordering at low temperatures. While this magnetic ordering was originally measured in 1973, its origin has remained unclear for many years due to the lack of unbiased approaches for solving the relevant model. A three-band Hubbard model on the spinel lattice (corner sharing tetrahedra) is a ...

Neutron inelastic scattering and diffraction techniques have been used to study the MnV2O4 spinel system. Our measurements show the existence of two transitions to long-range ordered ferrimagnetic states; the first collinear and the second noncollinear. The lower temperature transition, characterized by development of antiferromagnetic components in the basal plane, is accompanied by a tetragonal distortion and the appearance of a gap in the magnetic excitation spectrum. The ...

In this work we apply the density matrices approach to orbital ordering (OO) in order to study the OO of the spinel vanadates AV$_{2}$O$_{4}$ (A $\equiv$ Zn, Cd and Mg), which is normally believed to be responsible for the structural transition from cubic to tetragonal phase observed in these compounds. The density matrices of vanadium atoms are obtained by using {\it state-of-the-art} full-potential linearized augmented plane wave method based GGA+U calculations. In the abse...

The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full degeneracy of the 3d orbitals is studied within the many-body point of view. It is shown that each V ion with S=1 spin state has a large orbital magnetic moment $\sim 0.7 \mu_{\rm B}$ and no orbital ordering occurs in the antiferromagnetic i...