Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1-x Ni x OsO6 double perovskites.
RSC Adv
; 10(27): 16179-16186, 2020 Apr 21.
Article
en En
| MEDLINE
| ID: mdl-35516814
ABSTRACT
With the help of density functional theory calculations, we explored the recently synthesized double perovskite material Ca2CrOsO6 and found it to be a ferrimagnetic insulator with a band gap of â¼0.6 eV. Its effective magnetic moment is found to be â¼0.23 µ B per unit cell. The proposed behavior arises from the cooperative effect of spin-orbit coupling and Coulomb correlation of Cr-3d and Os-5d electrons along with the crystal field. Within the ferrimagnetic configuration, doping with 50% Ni in the Cr-sites resulted in a half-metallic state with a total moment of nearly zero, a characteristic of spintronic materials. Meanwhile, the optical study reveals that both ε 1 xx and ε 1 zz decrease first and then increase rapidly with increasing photon energy up to 1.055 eV. We also found optical anisotropy up to â¼14 eV, where the material becomes almost optically isotropic. This material has a plateau like region in the σ xx and σ zz parts of the optical conductivity due to a strong 3d-5d interband transition between Cr and Os. In addition, we performed thermoelectric calculations whose results predict that the material might not be good as a thermoelectric device due to its small power factor.
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MEDLINE
Tipo de estudio:
Prognostic_studies
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En
Año:
2020
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Article