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Lattice Distortion and Magnetism of 3d- Perovskite Oxides
Several puzzling aspects of interplay of the experimental lattice distortion
and the the magnetic properties of four narrow -band perovskite oxides
(YTiO, LaTiO, YVO, and LaVO) are clarified using results of
first-principles electronic structure calculations. First, we derive parameters
of the effective Hubbard-type Hamiltonian for the isolated 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,
YVO_, and LaVO 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. However, we expect that the situation may
change by systematically improving the level of approximations for dealing with
the correlation effects.Comment: 30 pages, 17 figures, 8 tables, high-quality figures are available
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