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

Autor(en)

Jiangang He, Mingxing Chen, Xing-Qiu Chen, Cesare Franchini

Abstrakt

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(en)

Computergestützte Materialphysik, Institut für Physikalische Chemie

Externe Organisation(en)

Chinese Academy of Sciences (CAS)

Journal

Physical Review B

Band

85

Anzahl der Seiten

7

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.85.195135

Publikationsdatum

2012

Peer-reviewed

Ja

ÖFOS 2012

104017 Physikalische Chemie, 103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/4d297fa2-dc75-4448-8555-43eb95debf75