Electronic structure, magnetic properties, and elastic properties of full-Heusler alloys Cr_2-xFe_xMnSi (x=0, 1, and 2)

¹ School of Materials Science and Engineering, Shenyang University of Technology - Shenyang, 110870, China
² Experimental Teaching Center, Shenyang Normal University - Shenyang, 110034, China
³ Department of Basic Teaching, Shenyang Institute of Science and Technology - Shenyang, 110167, China
⁴ College of Physics Science and Technology, Shenyang Normal University - Shenyang, 110034, China
⁵ School of Electrical Engineering, Shenyang University of Technology - Shenyang, 110870, China

^(a) yanlizhang@sut.edu.cn (corresponding author)
^(b) weijiang@sut.edu.cn (corresponding author)

Received: 14 January 2021
Accepted: 12 February 2021

Abstract

In this study, we have systematically investigated the electronic structures, magnetic and elastic properties of the full-Heusler compounds Cr_2-xFe_xMnSi (, 1, and 2) by density functional theory calculations using the CASTEP with the generalized gradient approximation for the exchange-correlation functional. Our calculation results show that the Cr₂MnSi, CrFeMnSi and Fe₂MnSi alloys exhibit excellent half-metallic materials, and half-metallic band gap will be larger as the number of Fe atoms increases. The magnetism originates from the spin contribution of Cr-, Fe- and Mn-d orbital electrons and the strong hybridization between them. The total magnetic moment of Cr_2-xFe_xMnSi (, 1, and 2) remains an integer value when the lattice parameter is changed within a narrow range, and the range will be larger as the number of Fe atoms increases. Investigation of elastic properties shows that the Cr_2-xFe_xMnSi (, 1, and 2) alloys are ductile and anisotropic materials.