Effect of chromium doping on the correlated electronic structure of V2O3

Article

关键词: METAL-INSULATOR-TRANSITION;    ORBITAL OCCUPATION;    DOPED V2O3;    PHASE;    SPIN;   

DOI  :  10.1103/PhysRevB.90.115115

来源: SCIE

【 摘 要 】

The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional theory+dynamical mean-field theory calculations we demonstrate that these two routes cannot be understood as equivalent. An explicit description of Cr-doped V2O3 by means of supercell calculations and the virtual crystal approximation is performed. Introducing chromium's additional electron to the system is shown to modify the overall many-body electronic structure substantially. Chromium doping increases electronic correlations which in addition induce charge transfers between Cr and the remaining V ions. Thereby the transition-metal orbital polarization is increased by the electron doping, in close agreement with experimental findings.

【 授权许可】

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