Co2MnGa1-xAlx-Heusler合金半金属性质的预测

IF 0.5 Q4 PHYSICS, MULTIDISCIPLINARY Jordan Journal of Physics Pub Date : 2023-03-31 DOI:10.47011/16.1.7

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引用次数: 0

摘要

摘要：在广义梯度近似（GGA）格式下，利用第一性原理密度泛函理论，从理论上研究了掺杂（x=0，0.25，0.50，0.75和1）的Heusler化合物Co2MnGa1−xAlx的稳定性、结构、电子和磁性能。发现磁性状态在能量上比非磁性状态更有利。计算结果表明，随着Al浓度的增加，晶格参数略有减小。此外，Co2MnGa、Co2MnAl和Co2MnGa1-xAlx（x=0.25、0.50和0.75）的计算态密度显示出半金属行为。关键词：海斯勒，半金属，钴基海斯勒，磁矩。

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Prediction of the Half-metallic Properties of Co2MnGa1-xAlx Heusler Alloys

Abstract: The stability, structural, electronic and magnetic properties of the doped Heusler compounds Co2MnGa1−xAlx with (x= 0, 0.25, 0.50, 0.75 and 1) were studied theoretically by using first-principles density functional theory within the generalized gradient approximation (GGA) scheme. The magnetic state is found to be energetically more favorable than the non-magnetic one. The calculated results reveal that with increasing Al concentration, the lattice parameter slightly decreases. Furthermore, the calculated densities of states for Co2MnGa, Co2MnAl and Co2MnGa1-xAlx (x = 0.25, 0.50 and 0.75) show a half-metallic behavior. Keywords: Heusler, Half metallic, Co-based heusler, Magnetic moment.

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来源期刊

Jordan Journal of Physics PHYSICS, MULTIDISCIPLINARY-

CiteScore

0.90

自引率

14.30%

发文量