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Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain
Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2021-01-12 , DOI: 10.1016/j.jmgm.2021.107841
Sadia Tabassam 1 , Ali H Reshak 2 , G Murtaza 3 , S Muhammad 1 , A Laref 4 , Masood Yousaf 5 , Am Mustafa Al Bakri 6 , J Bila 7
Affiliation  

Full Heuslers alloys are a fascinating class of materials leading to many technological applications. These have been studied widely under ambient conditions. However, less attention been paid to study them under the effect of compression and strain. Here in this work Co2YZ (Y= Cr, Nb, Ta, V and Z = Al, Ga) Heusler alloys have been studied comprehensively under pressure variations. Calculated lattice constants are in reasonable agreement with the available data. It is determined that lattice constant deceases with the increase in tensile stress and increases by increasing pressure in reverse direction. Band profiles reveals the half metallic nature of the studied compounds. The bond length decreases while band gap increases in compressive strain. The compounds are found to be reflective in visible region, as characteristics of the metals. The magnetic moments reveal the half-mettalic ferromagnetic nature of the compounds.



中文翻译:

压力和应变作用下的Co 2 YZ(Y = Cr,Nb,Ta,V和Z = Al,Ga)Heusler合金

Full Heuslers合金是一类引人入胜的材料,可导致许多技术应用。这些已在环境条件下进行了广泛研究。但是,在压缩和应变作用下研究它们的注意力很少。在此工作中,Co 2YZ(Y = Cr,Nb,Ta,V和Z = Al,Ga)在压力变化下已全面研究了Heusler合金。计算出的晶格常数与可用数据合理地一致。可以确定的是,晶格常数随着拉伸应力的增加而减小,并且随着反方向的压力增大而增加。能带分布揭示了所研究化合物的半金属性质。结合长度减小,而带隙的压缩应变增加。发现这些化合物作为金属的特征在可见光区域具有反射性。磁矩揭示了化合物的半金属铁磁性质。

更新日期:2021-02-01
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