Electronic and magnetic structure of La0.875 Sr0.125 Mn O3 calculated by means of hybrid density-functional theory

Sergei Piskunov*, Eckhard Spohr, Timo Jacob, Eugene A. Kotomin, Donald E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

We present the results of ab initio calculations on magnetic and electronic structures of La1-x Srx Mn O3 at low doping, x=1 8. Using the B3LYP hybrid exchange-correlation functional within the framework of density-functional theory, we predict a ferromagnetic ground state for La0.875 Sr0.125 Mn O3 in both the low-temperature orthorhombic and the high-temperature pseudocubic phases. This is in contrast to its parent compound LaMn O3, for which we find in agreement with experiment the layered antiferromagnetic state to be the most stable one. The calculated density of states and bond population analysis suggest a tendency of formation of half-metallic spin states in the band gap of both structures.

Original languageEnglish (US)
Article number012410
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number1
DOIs
StatePublished - Jul 30 2007

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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