First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in LaTiO3.

Abstract

The electronic structure of the distorted perovskite LaTiO3 is studied using d.-functional theory, implemented with a projector-augmented wave formalism together with the local-d. approxn. plus Hubbard U-parameter (LDA+U) model. Various exptl. detd. quantities, including the antiferromagnetic ordering and spin moments and elec. field gradients at the lanthanum and titanium sites, are well reproduced. It is found that the excess spin d. on the titanium sites, which accounts for the antiferromagnetism, is very well described by the conjectured dxy+dyz+dzx orbital configuration.