Andrew Boothroyd

Abstract:

We investigate the spin state of LaCoO3 using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. The GGA+U calculations provide a good description of the ground state for the experimentally estimated value of electron correlation strength, U. In addition to the correlation effect, spin-orbit interaction is observed to play a significant role in the case of intermediate spin and high spin configurations. The comparison of the calculated Co 3d and O 2p partial density of states with the experimental valence band spectra indicates that at room temperature, Co has dominant intermediate spin state configuration and that the high spin configuration may not be significant at this temperature. The lineshape of the La 5p and O 2s core level spectra could be reproduced well within these ab initio calculations.