Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure
- Author(s)
- Jiangang He, Mingxing Chen, Xing-Qiu Chen, Cesare Franchini
- 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.
- Organisation(s)
- Computational Materials Physics, Department of Physical Chemistry
- External organisation(s)
- Chinese Academy of Sciences (CAS)
- Journal
- Physical Review B
- Volume
- 85
- No. of pages
- 7
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.85.195135
- Publication date
- 2012
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104017 Physical chemistry, 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/4d297fa2-dc75-4448-8555-43eb95debf75