Chromium analogs of iron-based superconductors

Article

关键词: MEAN-FIELD THEORY;    ULTRASOFT PSEUDOPOTENTIALS;    ELECTRONIC-STRUCTURE;    PNICTIDES;    CHALCOGENIDES;   

DOI  :  10.1103/PhysRevB.95.205118

来源: SCIE

【 摘 要 】

We theoretically investigate the d(4) (Cr2+) compound BaCr2As2 and show that, despite non-negligible differences in the electronic structure, its many-body physics mirrors that of BaFe2As2, which has instead a d(6) (Fe2+) configuration. This reflects a symmetry of the electron correlation effects around the half-filled d(5) Mott insulating state. Dynamical mean-field calculations correctly reproduce the experimental antiferromagnetic phase and, for realistic values of the interactions, they show a moderate mass enhancement of order similar to 2. This value can be insensitive to, or even be lowered by, an increase of the interaction parameters, as a result of a larger magnetic moment. In the paramagnetic phase however, correlation effects are much stronger, and the influence of the half-filled Mott insulator shows up as a crossover from a weakly correlated to an orbitally differentiated Hund's metal phase. This mirrors an analogous phenomenon in d(6) iron compounds including a strong enhancement of the compressibility in a zone just inside the frontier between the normal and the Hund's metal. The experimental evidence and our theoretical description place BaCr2As2 at interaction strength slightly below the crossover which implies that negative pressures and/or electron doping (e.g., Cr. Mn, Fe or Ba. Sc, Y, La) might strongly enhance the compressibility, thereby possibly inducing high-T-c superconductivity in this nonsuperconducting compound.

【 授权许可】

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