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Half-Metallicity and Magnetism in the Full Heusler Alloy Fe 2 MnSn with L21 and XA Stability Ordering Phases
Journal of Low Temperature Physics ( IF 2 ) Pub Date : 2021-02-22 , DOI: 10.1007/s10909-021-02562-2
S. Idrissi , S. Ziti , H. Labrim , L. Bahmad

In this paper, we study and discuss the ab initio method and Monte Carlo simulations of the Fe2MnSn full Heusler alloy for the both structures: XA and L21. In fact, we have computed the structural, the electronic, the magnetic and the critical magnetic behavior of this alloy. Firstly, we have performed the ab initio calculations using the GGA approximations. The results of the electronic structures show that the full Heusler Fe2MnSn alloy shows a half-metallic character and a 100% spin polarization, only for the XA phase, at the Fermi level. This half-metallic behavior is confirmed by the integral value of the computed total magnetic moment value (6.00 μB). For non-null temperature values, we illustrate the magnetization behavior by using the Monte Carlo simulations (MCS) under the Metropolis algorithm. The magnetizations are illustrated and discussed as a function of the temperature and the exchange coupling interactions. To complete this study, we present and discuss the Monte Carlo results and compared them with the existing experimental values in the literature.



中文翻译:

具有L21和XA稳定性有序相的完全Heusler合金Fe 2 MnSn中的半金属和磁性

在本文中,我们研究并讨论了两种结构的X 2和L2 1的Fe 2 MnSn完全Heusler合金的从头算方法和Monte Carlo模拟。实际上,我们已经计算了这种合金的结构,电子,磁性和临界磁性行为。首先,我们使用GGA近似进行了从头算。电子结构的结果表明,完全的Heusler Fe 2 MnSn合金在费米能级下仅对XA相显示出半金属特性和100%的自旋极化。此半金属行为是由所计算的总磁矩值的积分值(6.00证实 μ)。对于非零温度值,我们通过在Metropolis算法下使用蒙特卡洛模拟(MCS)来说明磁化行为。根据温度和交换耦合相互作用来说明和讨论磁化强度。为了完成这项研究,我们提出并讨论了蒙特卡洛结果,并将其与文献中现有的实验值进行了比较。

更新日期:2021-02-22
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