Density functionals and half-metallicity in La2/3Sr1/3MnO3

Ferrari, V. and Pruneda, J. M. and Artacho, E. (2006) Density functionals and half-metallicity in La2/3Sr1/3MnO3. Physica Status Solidi A: Applications and Materials Science, 203. 1437-1441; Open access preprint from www.arXiv.org : cond. DOI 10.1002/pssa.200566183

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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.

Item Type: Article
Uncontrolled Keywords: 2006 AREP 2006 P IA51
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Physica Status Solidi A: Applications and Materials Science
Volume: 203
Page Range: 1437-1441; Open access preprint from www.arXiv.org : cond
Identification Number: 10.1002/pssa.200566183
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:02
Last Modified: 23 Jul 2013 10:07
URI: http://eprints.esc.cam.ac.uk/id/eprint/291

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