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

V. Ferrari·J. M. Pruneda·Emilio Artacho
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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.

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V. Ferrari, J. M. Pruneda, Emilio Artacho. 2005-11-17. Density functionals and half-metalicity in La2/3Sr1/3MnO3. https://doi.org/10.1002/pssa.200566183

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