We theoretically investigate the d4 (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 d6 (Fe2+) configuration. This reflects a symmetry of the electron correlation effects around the half-filled d5 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 ∼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 d6 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-Tc superconductivity in this nonsuperconducting compound.

Chromium analogs of iron-based superconductors / Edelmann, Martin; Sangiovanni, Giorgio; Capone, Massimo; De'Medici, Luca. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 95:20(2017), pp. 1-9. [10.1103/PhysRevB.95.205118]

Chromium analogs of iron-based superconductors

Sangiovanni, Giorgio;Capone, Massimo;De'Medici, Luca
2017

Abstract

We theoretically investigate the d4 (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 d6 (Fe2+) configuration. This reflects a symmetry of the electron correlation effects around the half-filled d5 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 ∼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 d6 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-Tc superconductivity in this nonsuperconducting compound.
95
20
1
9
205118
http://harvest.aps.org/bagit/articles/10.1103/PhysRevB.95.205118/apsxml
https://arxiv.org/abs/1610.10054v1
Edelmann, Martin; Sangiovanni, Giorgio; Capone, Massimo; De'Medici, Luca
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/68767
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