Volume 133, Number 5, March 2021
|Number of page(s)||7|
|Section||Interdisciplinary Physics and Related Areas of Science and Technology|
|Published online||07 April 2021|
Electronic structure, magnetic properties, and elastic properties of full-Heusler alloys Cr2-xFexMnSi (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
Received: 14 January 2021
Accepted: 12 February 2021
In this study, we have systematically investigated the electronic structures, magnetic and elastic properties of the full-Heusler compounds Cr2-xFexMnSi ($x = 0$ , 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 Cr2-xFexMnSi ($x = 0$ , 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 Cr2-xFexMnSi ($x = 0$ , 1, and 2) alloys are ductile and anisotropic materials.
PACS: 85.75.-d – Magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields / 85.75.Bb – Magnetic memory using giant magnetoresistance / 71.20.-b – Electron density of states and band structure of crystalline solids
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