$d-p$ model and spin-orbital order in the vanadium perovskites

Abstract

Using the multi-band $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional VO${}_3$ lattice. The main aim of this investigation is testing if simple $d-p$ model, with partly filled $3d$ orbitals (at vanadium ions) and $2p$ orbitals (at oxygen ions), is capable of reproducing correctly nontrivial coexisting spin-orbital order observed in the vanadium perovskites. We point out that the multi-band $d-p$ model has to include partly filled $e_g$ orbitals at vanadium ions. The results suggest weak self-doping as an important correction beyond the ionic model and reproduce the possible ground states with broken spin-orbital symmetry on vanadium ions: either $C$-type alternating orbital order accompanied by $G$-type antiferromagnetic spin order, or $G$-type alternating orbital order accompanied by $C$-type antiferromagnetic spin order. Both states are experimentally observed and compete with each other in YVO${}_3$ while only the latter was observed in LaVO${}_3$. Orbital order is induced and stabilized by particular patterns of oxygen distortions arising from the Jahn-Teller effect. In contrast to time-consuming \textit{ab-initio} calculations, the computations using $d-p$ model are very quick and should be regarded as very useful in solid state physics, provided the parameters are selected carefully.

arXiv comment10 pages, 3 figures, accepted by Physical Review B

References in corpus (28)

• Interplay between orbital ordering and lattice distortions in LaMnO3, YVO3, and YTiO3
• Spin Order due to Orbital Fluctuations: Cubic Vanadates
• Fingerprints of spin-orbital physics in cubic Mott insulators: Magnetic exchange interactions and optical spectral weights
• Magnetic neutron scattering study of YVO3: Evidence for an orbital Peierls state
• Transition between orbital orderings in YVO3
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Neutron diffraction study of YVO3, NdVO3, and TbVO3
• Dimerization versus Orbital Moment Ordering in the Mott insulator YVO${}_3$
• Evolution of Spin-Orbital-Lattice Coupling in the $R$VO${}_3$ Perovskites
• Theory of optical spectral weights in Mott insulators with orbital degrees of freedom
• Quantum Versus Jahn-Teller Orbital Physics in YVO${}_3$ and LaVO${}_3$
• Structural, electronic, and magneto-optical properties of YVO${}_3$
• Effect of Spin-Orbit Interaction on (4d)^3- and (5d)^3 -Based Transition-Metal Oxides
• Thermally activated Peierls dimerization in ferromagnetic spin chains
• Orbital Disordering and metal-insulator transition with hole-doping in perovskite-type vanadium oxides
• Doping variation of anisotropic charge and orbital dynamics in Y1-xCaxVO3 : Comparison with La1-xSrxVO3
• Probing orbital fluctuations in RVO3 (R = Y, Gd, or Ce) by ellipsometry
• Metal-insulator transition in three-band Hubbard model with strong spin-orbit interaction
• Defect states and excitations in a Mott insulator with orbital degrees of freedom: Mott-Hubbard gap versus optical and transport gaps in doped systems
• First-Principles Computation of YVO3; Combining Path-Integral Renormalization Group with Density-Functional Approach
• Defects, disorder and strong electron correlations in orbital degenerate, doped Mott insulators
• Fingerprints of spin-orbital polarons and of their disorder in the photoemission spectra of doped Mott insulators with orbital degeneracy
• Signatures of spin-orbital states of ${t_{2g}}^2$ system in the optical conductivity : The case of $R$VO${}_3$ ($R$=Y and La)
• Charge transfer model for the electronic structure of layered ruthenates
• Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure
• Multiband $d-p$ model and self-doping in the electronic structure of Ba${}_2$IrO${}_4$
• Impact of Local Lattice Disorder on Spin and Orbital Orders in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• On the Neglect of Local Coulomb Interaction on Oxygens in Perovskites Described by the Multi-band $d-p$ Model

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• Extended Falicov-Kimball model: Hartree-Fock vs DMFT approach
• Orbital Rotations induced by Charges of Polarons and Defects in Doped Vanadates