LaCoO3 - from first principles
Abstract
Description
We have performed calculations of the electronic structure of LaCoO3 from first principles, assuming the atomistic construction of matter and the electrostatic origin of the crystal-field splitting. In our atomic-like approach QUASST the d electrons of the Co3+ ion in LaCoO3 form the highly-correlated atomic-like system 3d6 with the singlet ground state 1A1 (an octahedral subterm from the 1I term) and the excited octahedral subterm 5T2g of the 5D term. In the spin-orbital space, being physically adequate, this high-spin state is Jahn-Teller active. We take the ESR experiment of Noguchi et al., Phys. Rev. B 66, 094404 (2002), as confirmation of the existence of the discrete electronic structure for 3$d$ electron states in LaCoO3 in the meV scale postulated in QUASST.
4 pages, 1 figure embedded
4 pages, 1 figure embedded