Tabassam Sadia, Reshak Ali H, Murtaza G, Muhammad S, Laref A, Yousaf Masood, Al Bakri Am Mustafa, Bila J
Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, P. O. Box 21120, Pakistan.
Physics Department, College of Science, University of Basrah, Basrah, Iraq; Department of Instrumentation and Control Engineering, Faculty of Mechanical Engineering, CTU in Prague, Technicka 4, Prague, 6 166 07, Czech Republic; Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007, Kangar, Perlis, Malaysia.
J Mol Graph Model. 2021 May;104:107841. doi: 10.1016/j.jmgm.2021.107841. Epub 2021 Jan 12.
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 CoYZ (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.
全赫斯勒合金是一类引人入胜的材料，具有许多技术应用。这些材料在环境条件下已得到广泛研究。然而，在压缩和应变作用下对它们的研究较少。在这项工作中，对CoYZ（Y = Cr、Nb、Ta、V，Z = Al、Ga）赫斯勒合金在压力变化下进行了全面研究。计算得到的晶格常数与现有数据合理吻合。确定晶格常数随拉伸应力的增加而减小，而在相反方向上随压力增加而增大。能带分布揭示了所研究化合物的半金属性质。在压缩应变下，键长减小而带隙增大。这些化合物在可见光区域具有反射性，这是金属的特性。磁矩揭示了这些化合物的半金属铁磁性质。
