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Structural, Electronic, Magnetic and Mechanical Properties and Magnetocaloric Effect of the Full-Heusler Co2MnGa
SPIN ( IF 1.3 ) Pub Date : 2021-10-23
S. Labidi, R. Masrour, A. Jabar

Structural, electronic, magnetic and mechanical properties of the Co2MnGa have been calculated with functional density theory using full potential linear augmented plane wave method as implemented in the Wien2k code. Exchange correlation effects for these properties are treated by generalized gradient approximation while for electronic and magnetic properties, in addition to (WC-GGA) correction, mBJ-GGA scheme was also applied. The stiffness constant of the spin wave and the Curie temperature are calculated. Moreover, mechanical parameters included three elastic constants, compression modulus, Young’s modulus and shear modulus are also investigated. This theoretical study provides detailed information on the compound Co2MnGa, in different aspects and can also provide information on the application of this material. Obtained data from abinitio calculations are used as input for Monte Carlo simulations to study the magnetic properties and magnetocaloric effect. Transition temperature, magnetic entropy change, adiabatic temperature change and relative cooling power were found.



中文翻译:

Full-Heusler Co2MnGa 的结构、电子、磁性和机械性能以及磁热效应

Co 2 MnGa 的结构、电子、磁性和机械性能已使用功能密度理论使用 Wien2k 代码中实现的全势线性增强平面波方法进行计算。这些特性的交换相关效应通过广义梯度近似处理,而对于电子和磁特性,除了 (WC-GGA) 校正外,还应用了 mBJ-GGA 方案。计算自旋波的刚度常数和居里温度。此外,还研究了包括三个弹性常数、压缩模量、杨氏模量和剪切模量在内的力学参数。该理论研究提供了有关化合物 Co 2 的详细信息MnGa,在不同方面也可以提供有关这种材料应用的信息。从ab initio计算获得的数据用作 Monte Carlo 模拟的输入,以研究磁性和磁热效应。发现了转变温度、磁熵变、绝热温度变化和相对冷却功率。

更新日期:2021-10-25
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