%0 Journal Article
%J Journal of Applied Physics
%D 2013
%T Rhombohedral distortion effects on electronic structure of LaCoO3
%A Lee, Y.
%A Harmon, B. N.
%K spin-state
%K transition
%M WOS:000319292800307
%P 17e145
%R 10.1063/1.4798350
%U ://WOS:000319292800307
%V 113
%X 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 similar to 1.3 mu(B) 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 E-F also depends on the rhombohedral distortion. (C) 2013 American Institute of Physics.
%Z ISI Document Delivery No.: 149BKTimes Cited: 0Cited Reference Count: 12Lee, Y. Harmon, B. N.12th Joint MMM-Intermag ConferenceJan 14-18, 2013Chicago, ILAIP Publishing, IEEE Magnet SocAmer inst physicsMelville
%8 05
%9 Article; Proceedings Paper
%@ 0021-8979