Metal-insulator transition and local-moment collapse in FeO under pressure

Article

关键词: MEAN-FIELD THEORY;    STRONGLY CORRELATED MATERIALS;    ELECTRONIC-STRUCTURE;    WANNIER-FUNCTIONS;    INVERSE-PHOTOEMISSION;    MAGNETIC-PROPERTIES;    PHASE-STABILITY;    IRON-OXIDES;    WUSTITE;    TEMPERATURE;   

DOI  :  10.1103/PhysRevB.92.085142

来源: SCIE

【 摘 要 】

We employ a combination of the ab initio band-structuremethods and dynamical mean-field theory to determine the electronic structure and phase stability of paramagnetic FeO at high pressure and temperature. Our results reveal a high-spin to low-spin transition within the B1 crystal structure of FeO upon compression of the lattice volume above 73 GPa. The spin-state transition is accompanied by an orbital-selective Mott metal-insulator transition (MIT). The lattice volume is found to collapse by about 8.5% at theMIT, implying a complex interplay between electronic and lattice degrees of freedom. Our results for the electronic structure and lattice properties are in overall good agreement with experimental data.

【 授权许可】

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