Related papers: Distorted Perovskite with e_g^1 Configuration as a…

The ground state and excited state properties of the perovskite LaMnO$_3$ are calculated based on the generalized-gradient-corrected relativistic full-potential method. The electronic structure, magnetism and energetics of various spin…

The deviation of positions of atoms from their ideal lattice sites in crystalline solid state systems causes distortion and can lead to variation in structural [1] and functional properties [2]. Distortion in molecular systems has been…

"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in…

Frustrated systems exhibit remarkable properties due to the high degeneracy of their ground states. Stabilised by competing interactions, a rich diversity of typically nanometre-sized phase structures appear in polymer and colloidal…

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…

Oxygen-deficient layered perovskite YBaCuFeO$_{5}$ (YBCFO) is one rare type-II multiferroic material where ferroelectricity, driven by incommensurate spiral magnetic order, is believed to be achievable up to temperatures higher than room…

MgV$_{2}$O$_{4}$ is a spinel based on magnetic V$^{3+}$ ions which host both spin ($S=1$) and orbital ($l_{eff}=1$) moments. Owing to the underlying pyrochlore coordination of the magnetic sites, the spins in MgV$_{2}$O$_{4}$ only…

Local structural measurements have been performed on hexagonal HoMnO3 in order to ascertain the specific changes in bond distances which accompany magnetic ordering transitions. The transition from paramagnetic to the antiferromagetic…

In all archetypical reported (001)-oriented perovskite heterostructures, it has been deduced that the preferential occupation of two-dimensional electron gases is in-plane $d_\textrm{xy}$ state. In sharp contrast to this, the investigated…

From the spin polarized density functional total energy calculations, we shown that the ground state of cubic perovskite RbMnF$_3$ is an antiferromagnetic (AFM) insulator due to the super-exchange mechanism, in agreement with the other…

Spin-orbit effects in heavy 5$d$ transition metal oxides, in particular, iridates, have received enormous current interest due to the prediction as well as the realization of a plethora of exotic and unconventional magnetic properties.…

Based on density functional theory calculations and group theoretical analysis, we have studied NaLaMnWO$_{6}$ compound which has been recently synthesized [Phys. Rev. B 79, 224428 (2009)] and belongs to the $AA'BB'{\rm O}_{6}$ family of…

We investigate the role of atomic distortions in non-relativistic spin splitting in perovskite oxides with Pbnm symmetry. Using LaMnO3 as a representative material, we analyze its non-relativistic spin splitting through a combined phonon…

Motivated by the recent synthesis of the spin-1 A-site spinel NiRh$_{\text 2}$O$_{\text 4}$, we investigate the classical to quantum crossover of a frustrated $J_1$-$J_2$ Heisenberg model on the diamond lattice upon varying the spin length…

The experimental observation of multiferroic behavior in perovskite manganites with a spiral spin structure demands to clarify the origin of these magnetic states and their relation to ferroelectricity. We show that spin-spiral phases with…

The perovskite SrIrO3 is an exotic narrow-band metal owing to a confluence of the strengths of the spin-orbit coupling (SOC) and the electron-electron correlations. It has been proposed that topological and magnetic insulating phases can be…

We present the magnetic structure of $\mathrm{TmMn_3O_6}$, solved via neutron powder diffraction - the first such study of any $R\mathrm{Mn_3O_6}$ A-site columnar-ordered quadruple perovskite to be reported. We demonstrate that long range…

The layered perovskites $R$Cr(BO$_3$)$_2$ ($R$ = Y and Ho) with magnetic triangular lattices were studied by performing ac/dc susceptibility, specific heat, elastic and inelastic neutron scattering, and dielectric constant measurements. The…

We present a microscopic magnetic model for the spin-liquid candidate volborthite Cu3V2O7(OH)2(H2O)2. The essentials of this DFT-based model are (i) the orbital ordering of Cu(1) 3d 3z2-r2 and Cu(2) 3d 3x2-y2, (ii) three relevant couplings…

The crystal structure and the magnetism of BaMn$_2$O$_3$ have been studied by thermodynamic and by diffraction techniques using large single crystals and powders. BaMn$_2$O$_3$ is a realization of a $S = 5/2$ spin ladder as the magnetic…