Lattice Distortion and Magnetism of 3d-$t_{2g}$ Perovskite Oxides

Abstract

Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO${}_3$, LaTiO${}_3$, YVO${}_3$, and LaVO${}_3$) are clarified using results of first-principles electronic structure calculations. First, we derive parameters of the effective Hubbard-type Hamiltonian for the isolated $t_{2g}$ bands using newly developed downfolding method for the kinetic-energy part and a hybrid approach, based on the combination of the random-phase approximation and the constraint local-density approximation, for the screened Coulomb interaction part. Then, we solve the obtained Hamiltonian using a number of techniques, including the mean-field Hartree-Fock (HF) approximation, the second-order perturbation theory for the correlation energy, and a variational superexchange theory. Even though the crystal-field splitting is not particularly large to quench the orbital degrees of freedom, the crystal distortion imposes a severe constraint on the form of the possible orbital states, which favor the formation of the experimentally observed magnetic structures in YTiO${}_3$, YVO$_$, and LaVO${}_3$ even at the HF level. Beyond the HF approximation, the correlations effects systematically improve the agreement with the experimental data. Using the same type of approximations we could not reproduce the correct magnetic ground state of LaTiO${}_3$. However, we expect that the situation may change by systematically improving the level of approximations for dealing with the correlation effects.

30 pages, 17 figures, 8 tables, high-quality figures are available via e-mail

References in corpus (31)

• Maximally-localized generalized Wannier functions for composite energy bands
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Cooperative Jahn-Teller Effect and Electron-Phonon Coupling in $L{a}_{1-x}{A}_{x}Mn{O}_3$
• Orbital liquid in three dimensional Mott insulator: $LaTi{O}_3$
• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• Electronic origin of magnetic and orbital ordering in insulating LaMnO_3
• Crystal and magnetic structure of LaTiO3 : evidence for non-degenerate $t_{2g}$-orbitals
• How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study
• Spin Dynamics and Orbital State in LaTiO_3
• 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
• Magnetic Order and Dynamics in an Orbitally Degenerate Ferromagnetic Insulator
• Anisotropy of Mott-Hubbard gap transitions due to spin and orbital ordering in LaVO3 and YVO3
• Neutron diffraction study of YVO3, NdVO3, and TbVO3
• Dimerization versus Orbital Moment Ordering in the Mott insulator YVO${}_3$
• Orbital-Spin Structure and Coupling to Lattice in RTiO${}_3$ with R=La,Pr,Nd and Sm
• Quantum behavior of Orbitals in Ferromagnetic Titanates: Novel Orderings and Excitations
• Path-Integral Renormalization Group Method for Numerical Study on Ground States of Strongly Correlated Electronic Systems
• Path-Integral Renormalization Group Method for Numerical Study of Strongly Correlated Electron Systems
• Determination of the orbital moment and crystal field splitting in LaTiO${}_3$
• Quantum Versus Jahn-Teller Orbital Physics in YVO${}_3$ and LaVO${}_3$
• Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with Density Functional Approach
• Quantum-number projection in the path-integral renormalization group method
• Structural, electronic, and magneto-optical properties of YVO${}_3$
• Crystal-field splitting for low symmetry systems in ab initio calculations
• Lattice Distortion and Magnetic Ground State of YTiO${}_3$ and LaTiO${}_3$
• First-principle Wannier functions and effective lattice fermion models for narrow-band compounds
• The magnetic structure of the Jahn-Teller System LaTiO3
• Noncollinear magnetism in distorted perovskite compounds

Cited by in corpus (46)

• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• Magnetoelastic coupling in RETiO3 (RE = La, Nd, Sm, Gd, Y)
• Electron Correlation in Oxygen Vacancy in SrTiO${}_3$
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Spontaneous Formation of Altermagnetism from Orbital Ordering
• Combining DFT and Many-Body Methods to Understand Correlated Materials
• A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and molecules
• Structural Phase Transitions of the Metal Oxide Perovskites SrTiO3, LaAlO3 and LaTiO3 Studied with a Screened Hybrid Functional
• Momentum dependence of orbital excitations in Mott-insulating titanates
• NaV2O4: a Quasi-1D Metallic Antiferromagnet with Half-Metallic Chains
• Theory of Tunneling Spectroscopy in Unconventional $p$-wave Magnet-Superconductor Hybrid Structures
• Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites
• Orbital Ordering and Magnetic Interactions in BiMnO${}_3$
• Fingerprints of Spin-Orbital Physics in Crystalline O${}_2$
• Electronic structures and optical properties of layered perovskites Sr_2MO_4 (M=Ti, V, Cr, and Mn): An ab initio study
• Optical response of ferromagnetic YTiO_3 studied by spectral ellipsometry
• One-dimensional orbital fluctuations and the exotic magnetic properties of YVO${}_3$
• Low-temperature magnetic ordering and structural distortions in Vanadium Sesquioxide (V${}_2$O${}_3$)
• Orbital magnetization of insulating perovskite transition-metal oxides with the net ferromagnetic moment in the ground state
• Ferromagnetism and Lattice Distortions in the Perovskite YTiO${}_3$
• Orbital Floquet Engineering of Exchange Interactions in Magnetic Materials
• Validity and limitations of the superexchange model for the magnetic properties of Sr2IrO4 and Ba2IrO4 mediated by the strong spin-orbit coupling
• Exchange interactions of CaMnO3 in the bulk and at the surface
• Orbital superexchange and crystal field simultaneously at play in YVO3: resonant inelastic x-ray scattering at the V L edge and the O K edge
• Collective orbital excitations in orbitally ordered YVO3 and HoVO3
• Microscopic theory of electric polarization induced by skyrmionic order in GaV${}_4$S${}_8$
• Defect states and excitations in a Mott insulator with orbital degrees of freedom: Mott-Hubbard gap versus optical and transport gaps in doped systems
• Self-consistent linear response for the spin-orbit interaction related properties
• Defect states and spin-orbital physics in doped vanadates Y1-xCaxVO3
• Dipole-active optical phonons in YTiO_3: ellipsometry study and lattice-dynamics calculations
• Construction of Wannier functions from localized atomic-like orbitals
• Superexchange Interactions in Orthorhombically Distorted Titanates RTiO3 (R= Y, Gd, Sm, and La)
• Defect-induced orbital polarization and collapse of orbital order in doped vanadium perovskites
• On the calculation of crystal field parameters using Wannier functions
• Theory of Raman and Resonant Inelastic X-ray Scattering from Collective Orbital Excitations in YTiO${}_3$
• Lattice distortion in the spin-orbital entangled state in RVO3 perovskites
• Conservation of dielectric constant upon amorphization in perovskite oxides
• (Anti-)Altermagnetism from Orbital Ordering in the Ruddlesden-Popper Chromates Sr${}_{n+1}$Cr${}_n$O${}_{3n+1}$
• Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure
• Charge transfer model for the electronic structure of layered ruthenates
• Magnetic resonance as an orbital state probe
• Resonant inelastic x-ray scattering study of doping and temperature dependence of low-energy excitations in La${}_{1-x}$Sr${}_x$VO${}_3$
• Structure, strain, and control of ground state property in LaTiO${}_3$/LaAlO${}_3$ superlattice
• Muon spin relaxation study of LaTiO3 and YTiO3
• Dynamics of photo-induced ferromagnetism in oxides with orbital degeneracy
• Correlation Energies in Distorted 3d-$t_{2g}$ Perovskite Oxides