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 (8)

• Neutron diffraction study of YVO3, NdVO3, and TbVO3
• Orbital-Spin Structure and Coupling to Lattice in RTiO${}_3$ with R=La,Pr,Nd and Sm
• Determination of the orbital moment and crystal field splitting in LaTiO${}_3$
• 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${}_3$

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