The 5D term origin of the excited triplet in LaCoO3

TL;DR

This paper demonstrates that the excited triplet observed in LaCoO3 originates from the 5D term's 5T2g subterm, explaining ESR experimental results through an atomic-like approach focusing on 3d electron states.

Contribution

It provides a detailed atomic-like explanation for the ESR triplet in LaCoO3, confirming the discrete electronic structure of 3d electrons in this compound.

Findings

Confirmed the 5D term origin of the ESR triplet

Successfully described ESR g-factor and splitting

Validated the atomic-like approach for 3d electrons in LaCoO3

Abstract

We provide the proof for the 5D term origin of an excited triplet observed in the recent electron-spin-resonance (ESR) experiments by Noguchi et al. (Phys. Rev. B 66, 094404 (2002)). We have succeeded to fully describe experimental ESR results both for the zero-field g-factor, of 3.35, and the splitting D of 4.90 cm-1, as well as for the magnetic field applied along different crystallographic directions within the localized electron atomic-like approach as originating from excitations within the lowest triplet of the 5T2g octahedral subterm of the 5D term. In our atomic-like approach the d electrons of the Co3+ ion in LaCoO3 form the highly-correlated atomic-like 3d6 system with the singlet 1A1 ground state (an octahedral subterm of the 1I term) and the excited octahedral subterm 5T2g of the 5D term. We take the ESR experiment as confirmation of the existence of the discrete electronic structure for 3d electron states in LaCoO3 in the meV scale. PACS No: 76.30.Fc; 75.10.Dg : 73.30.-m Keywords: electronic structure, crystal field, spin-orbit coupling, LaCoO3 Submitted 24.12.2002 to Phys. Rev. B.