Approaching finite-temperature phase diagrams of strongly correlated materials: A case study for V2O3

Article

关键词: MEAN-FIELD THEORY;    METAL-INSULATOR-TRANSITION;    AUGMENTED-WAVE METHOD;    ELECTRONIC-STRUCTURE;    DOPED V2O3;    ORBITAL OCCUPATION;    MOTT TRANSITION;    ALLOYS;    SPIN;    EXCHANGE;   

DOI  :  10.1103/PhysRevB.86.155121

来源: SCIE

【 摘 要 】

Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here, we put the charge-self-consistent LDA + dynamical mean-field theory (DMFT) methodology based on projected local orbitals for the LDA + DMFT interface and a tailored pseudopotential framework into action in order to address such thermodynamics of realistic strongly correlated systems. Namely, a case study for the electronic phase diagram of the well-known prototype Mott-phenomena system V2O3 at higher temperatures is presented. We are able to describe the first-order metal-to-insulator transitions with negative pressure and temperature from the self-consistent computation of the correlated total energy in line with experimental findings.

【 授权许可】

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