Density functionals and half-metalicity in La2/3Sr1/3MnO3
Abstract
The electronic structure and equilibrium geometry of La2/3Sr1/3MnO3 are studied theoretically by means of density functional calculations. The doping is treated by introducing holes and a compensating jellium background. The results for the local density approximation (LDA) agree with previous LDA calculations, with an equilibrium volume 5.3% too small and with both majority and minority spin states present at the Fermi level for the relaxed system. The generalised gradient approximation (GGA) offers a qualitatively improved description of the system, with a more realistic volume, and a half-metallic behaviour for the relaxed structure, which enables studies needing theoretical relaxation.The ideal MnO2-terminated (001) surface is then described with explicit doping.
Cite
@article{arxiv.cond-mat/0511432,
title = {Density functionals and half-metalicity in La2/3Sr1/3MnO3},
author = {V. Ferrari and J. M. Pruneda and Emilio Artacho},
journal= {arXiv preprint arXiv:cond-mat/0511432},
year = {2009}
}
Comments
5 pages, 3 Encapsulated Postscript figures. Submitted to the Proceedings of TNT 2005, Oviedo, Spain