Electronic structure and magnetic properties of Co2TaAl from ab initio calculations

被引：19

作者：

Berri, Saadi ^{[1
]}

机构：

[1] Univ Setif 1, Lab Dev New Mat & Their Characterizat, Setif, Algeria

来源：

JOURNAL OF SCIENCE-ADVANCED MATERIALS AND DEVICES | 2016年 / 1卷 / 03期

关键词：

Heusler compound; Ab initio calculations; Half-metallic; Spintronic; Electronic structure;

D O I：

10.1016/j.jsamd.2016.05.006

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

A first-principles approach is used to study the structural, electronic and magnetic properties of the Co2TaAl Heusler compound with CuHg2Ti-type structure. The investigation was done using the (FPLAPW) method where the exchange-correlation potential was calculated with the frame of GGA by Perdew et al. (Phys. Rev. Lett. 77 (1996) 3865). At ambient conditions our calculations predict that Co2TaAl is half-metallic ferromagnet (HMF) with a magnetic moment of 2 mB/fu and HM flip gap of 0.58 eV. In addition, the ferromagnetic phase is found to be energetically more favorable than paramagnetic phase. Therefore, the Co2TaAl Heusler compound is a candidate material for future spintronic applications. (C) 2016 The Author. Publishing services by Elsevier B.V. on behalf of Vietnam National University, Hanoi.

引用

页码：286 / 289

页数：4

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