Abstract
With a first principles method, we have investigated the rhombohedral distortion effects on the electronic structure of LaCoO3. Fixed spin moment calculations show two local minima—a non-magnetic and a ∼1.3μB magnetic state. The energy difference between these states is sensitive to the rhombohedral distortion. The Generalized Gradient Approximation (GGA) calculation agrees with experimental results without the need for a U potential. The Local Density Approximation (LDA) calculation gives similar results but it needs slightly stronger distortions to reach the non-magnetic ground state. We show that the opening of a gap at EF also depends on the rhombohedral distortion.
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