A comparative study of structural electronic and magnetic properties of full-Heuslers Co2MnZ (Z=Al, Ge and Sn)

被引：35
作者：
El Krimi, Y. [1 ,2 ]
Masrour, R. [1 ,2 ]
Jabar, A. [1 ,2 ]
机构：
[1] Sidi Mohamed Ben Abdellah Univ, Fac Sci, Lab Solid Phys, BP 1796, Fes, Morocco
[2] Cady Ayyed Univ, Lab Mat Proc Environm & Qual, Fac Sci, Natl Sch Appl Sci, PB 63, Safi 46000, Morocco
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2020年 / 1220卷
关键词：
X(2)YZ Heusler; Ab initio; GGA-PBE and mBJ; Electronic and magnetic proprieties; CHEMICAL ORDER; ALLOYS; COBALT; SI; CO2MNGE; METAL; AL;
D O I：
10.1016/j.molstruc.2020.128707
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Ab initio calculations of structural, electronic and magnetic properties of full-Heuslers Co2MnAl, Co2MnGe and Co2MnSn, were accomplished successfully alloys by full-potential linearized augmented planewave (FP-LAPW) of density of state (DFT). By applying the generalized gradient Approximation (GGA)- Perdew-Burke-Ernzerhof (PBE) and modified Becke-Johnson (mBJ), we found that structural optimizations confirm the stability of this Heusler in Fm (3) over barm phase. Volume optimization in ferromagnetic and non-magnetic phases for the AlCu2 Mn-type (L21) structure was done to predict the stable ground state configuration. Half-metallic character is observed via density of state calculations and band structure analysis and together with spin magnetic moments. Band gap of our system has been deduced by two methods. The obtained results are comparable with other theoretical and experimental results. (C) 2020 Elsevier B.V. All rights reserved.
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页数：10
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