Issue 44, 2020, Issue in Progress

Systematic investigation of the magneto-electronic structure and optical properties of new halide double perovskites Cs2NaMCl6 (M = Mn, Co and Ni) by spin polarized calculations

Abstract

A cohesive study using density functional theory simulations is performed to reveal and understand the structural stability, optoelectronic and magnetic properties of Cs2NaMCl6 (M = Mn, Co and Ni) halide double perovskites. The exchange-correlation potential, which is the only unknown parameter in the state-of-the-art formulism is determined through the well-known generalized gradient approximation and integration of the mBJ potential to it. The structural optimization, mechanical stability criteria and tolerance factor confirmed the stability of the double perovskites in a cubic structure with Fm[3 with combining macron]m symmetry. The elastic constants endorsed the mechanical stability and justify the brittle character of these double perovskites. The spin polarized electronic band profile and behaviour of the dielectric constant and absorption coefficient in the spin up and down channels revealed the presence of half-metallic nature in these materials. Moreover, herein, we have discussed the origin of the half-metallic gap and magnetism. The unpaired electrons in the crystal field splitted d-orbitals of the M-sited constituents are responsible for the half-metallic and magnetic character. The total magnetic moment was determined to be 4μB, 4μB and 1μB for the Mn-, Co- and Ni-based double perovskites, respectively, with main contributions solely coming from the transition metal atoms. The perfect spin polarization at the Fermi level suggests the application of double perovskites in spintronic technology.

Graphical abstract: Systematic investigation of the magneto-electronic structure and optical properties of new halide double perovskites Cs2NaMCl6 (M = Mn, Co and Ni) by spin polarized calculations

Supplementary files

Article information

Article type
Paper
Submitted
27 Mar 2020
Accepted
23 Jun 2020
First published
13 Jul 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 26277-26287

Systematic investigation of the magneto-electronic structure and optical properties of new halide double perovskites Cs2NaMCl6 (M = Mn, Co and Ni) by spin polarized calculations

S. A. Mir and D. C. Gupta, RSC Adv., 2020, 10, 26277 DOI: 10.1039/D0RA02817G

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