2012/05/07 by J. He, Jiangang He, Mingxing Chen +9
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Magnetic Properties of Alloys #Magnetic and transport properties of perovskites and related materials #Materials Science (cond-mat.mtrl-sci) #Rare-earth and actinide compounds #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.1205.1303
arxiv created 2012/05/07 · openalex publication_date 2012/05/07 · arxiv updated 2012/05/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 (~ 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, mMn=3.7 muB) to low-spin (S=1, mMn=1.7 muB) 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.