Stability, electronic, magnetic and pressure effect of half-Heusler alloys CNaCa and SiNaCa: A first-principles study

被引：46

作者：

Wei, Xiao-Ping ^{[1
]}

Chu, Yan-Dong ^{[1
]}

Sun, Xiao-Wei ^{[1
]}

Deng, Jian-Bo ^{[2
]}

Xing, Yong-Zhong ^{[3
]}

机构：

[1] Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China

[2] Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China

[3] Tianshui Normal Univ, Dept Phys, Tianshui 741000, Peoples R China

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2014年 / 74卷

基金：

中国国家自然科学基金;

关键词：

Half-metallicity; Magnetic properties; Electronic structure; Pressure effect; MECHANICAL-PROPERTIES; METALLIC PROPERTIES; BAND-STRUCTURE; GE; PHASE; CRO2; FE; GA;

D O I：

10.1016/j.spmi.2014.06.018

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We investigate the electronic and magnetic properties of CNaCa and SiNaCa by using full-potential local-orbital minimum-basis method. The calculations reveal the both alloys are half-metallic ferromagnets (HMF) with the same magnetic moment of 1.00 mu(B) per formula unit, the magnetic moment mainly originates from the strong spin-polarization of p electrons of p atom and partial involvement of d electrons of Ca atom. Both alloys have a large half-metallic gaps, even up to 0.609 eV for CNaCa, meaning they are stable HMF at room temperature. The robustness of half-metallicity against the lattice constant is also calculated. Finally, lattice constant, magnetic moments, and electronic structure are calculated as a function of external pressure, which implies that the exchange splitting in crystal field gradually disappear and a transition occur from ferromagnetic to nonmagnetic states under a external pressure. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：70 / 77

页数：8

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