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

✍ Scribed by Ferrari, V. ;Pruneda, J. M. ;Artacho, Emilio

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 271 KB
• Volume: 203
• Category: Article
• ISSN: 0031-8965
• DOI: 10.1002/pssa.200566183

✦ Synopsis

Abstract

The electronic structure and equilibrium geometry of La~2/3~Sr~1/3~MnO~3~ 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 MnO~2~‐terminated (001) surface is then described with explicit doping. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)