Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure

Jiangang He, Mingxing Chen, Xing-Qiu Chen, Cesare Franchini (Corresponding author)

Publications: Contribution to journalArticlePeer Reviewed

Abstract

By means of hybrid density functional theory we investigate the evolution of the structural, electronic, and magnetic properties of the colossal magnetoresistance (CMR) parent compound LaMnO3 under pressure. We predict a transition from a low-pressure antiferromagnetic (AFM) insulator to a high-pressure ferromagnetic (FM) transport half metal (tHM), characterized by a large spin polarization (approximate to 80-90%). The FM-tHM transition is associated with a progressive quenching of the cooperative Jahn-Teller (JT) distortions which transform the Pnma orthorhombic phase into a perfect cubic one (through a mixed phase in which JT-distorted and regular MnO6 octahedra coexist), and with a high-spin (S = 2, m(Mn) = 3.7 mu(B)) to low-spin (S = 1, m(Mn) = 1.7 mu(B)) magnetic moment collapse. These results interpret the progression of the experimentally observed non-Mott metalization process and open up the possibility of realizing CMR behaviors in a stoichiometric manganite.
Original languageEnglish
Article number195135
Number of pages7
JournalPhysical Review B
Volume85
Issue number19
DOIs
Publication statusPublished - 2012

Austrian Fields of Science 2012

  • 104017 Physical chemistry
  • 103018 Materials physics

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