Issue 27, 2020

Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites

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 ∼0.6 eV. Its effective magnetic moment is found to be ∼0.23 μB 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 ε1xx and ε1zz decrease first and then increase rapidly with increasing photon energy up to 1.055 eV. We also found optical anisotropy up to ∼14 eV, where the material becomes almost optically isotropic. This material has a plateau like region in the σxx and σzz 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.

Graphical abstract: Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites

Supplementary files

Article information

Article type
Paper
Submitted
21 Dec 2019
Accepted
07 Apr 2020
First published
23 Apr 2020
This article is Open Access
Creative Commons BY license

RSC Adv., 2020,10, 16179-16186

Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites

S. R. Bhandari, D. K. Yadav, B. P. Belbase, M. Zeeshan, B. Sadhukhan, D. P. Rai, R. K. Thapa, G. C. Kaphle and M. P. Ghimire, RSC Adv., 2020, 10, 16179 DOI: 10.1039/C9RA10775D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements