Mn2CoX (X = P and As) full-Heusler compounds for spintronic applications: Half-metallicity and elastic properties

被引：31

作者：

Hoat, D. M. ^{[1
,2
]}

Nguyen Hoang Giang ^{[3
]}

Naseri, Mosayeb ^{[4
]}

Ponce-Perez, R. ^{[5
]}

Rivas-Silva, J. F. ^{[6
]}

Cocoletzi, Gregorio H. ^{[6
]}

机构：

[1] Ton Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam

[2] Ton Duc Thang Univ, Fac Appl Sci, Ho Chi Minh City, Vietnam

[3] HoChiMinh City Univ Technol, Vietnam Natl Univ, Comp Phys Lab, Ho Chi Minh City, Vietnam

[4] Islamic Azad Univ, Dept Phys, Kermanshah Branch, POB 6718997551, Kermanshah, Iran

[5] Univ Nacl Autonoma Mexico, Ctr Nanociencias & Nanotecnol, Apartado Postal 14, Ensenada 22800, Baja California, Mexico

[6] Benemerita Univ Autonoma Puebla, Inst Fis, Apartado Postal J-48, Puebla 72570, Mexico

来源：

PHYSICS LETTERS A | 2020年 / 384卷 / 24期

关键词：

First-principles design; Spintronics; Full-Heusler compounds; Half-metallicity; Magnetic properties; Elastic properties; MAGNETIC-PROPERTIES; 1ST-PRINCIPLES; FERROMAGNETISM; CO2MNSI;

D O I：

10.1016/j.physleta.2020.126589

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Structural stability, half-metallicity, magnetism and elastic properties of the Mn2CoP and Mn2CoAs full-Heusler compounds are investigated using the density functional theory (DFT). Materials crystallize in the inverse Heusler structure with confirmed thermodynamic, structural and dynamical stabilities. Band structures show the half-metallicity of materials, with metallic spin-up channel and semiconductor spin-dn channel. Obtained ferromagnetic and spin-flip gaps are 0.965(1.174) and 0.311(0.113) eV, respectively, when X atom is P(As). A total magnetic moment of 4 (mu(B)) is obtained, being produced mainly by the Mn(3d)-Co(3d) interactions. Strain effect on the electronic and magnetic properties is also examined. Results suggest the promising spintronic applicability of materials studied here. Elastic properties calculations indicate that these compounds are mechanically stable and elastically ductile, where the former is more resistant than the later. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：7

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