First-principles study of half-metallic properties of the Heusler alloy Ti2CoGe

被引：46
|
作者：
Huang, H. M. [1 ]
Luo, S. J. [1 ]
Yao, K. L. [2 ,3 ]
机构：
[1] Hubei Univ Automot Technol, Sch Sci, Shiyan 442002, Peoples R China
[2] Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2012年 / 324卷 / 16期
基金：
中国国家自然科学基金;
关键词：
Heusler alloy; First-principles; Half-metallicity; SLATER-PAULING BEHAVIOR; 1ST PRINCIPLES; ELECTRONIC-STRUCTURE; SPIN-POLARIZATION; FERRIMAGNETISM; COMPOUND; FERROMAGNETISM; SPINTRONICS; PREDICTION; GA;
D O I：
10.1016/j.jmmm.2012.03.047
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
First-principles calculations have been performed on the electronic structures and magnetic properties of a new Ti2Co-based full-Heusler alloy Ti2CoGe. The calculations predict the Ti2CoGe is a half-metallic ferromagnet at the equilibrium lattice constant with the minority-spin energy gap of 0.60 eV. It is found that the total magnetic moment (M-t) and the number of valence electrons (Z(t)) in Ti2CoGe obey a new Slater-Pauling (SP) rule of M-t=Z(t)-18 and the rule also can be applied to other Ti2Co-based half-metallic full-Heusler alloys. The Ti2CoGe alloy keeps a 100% polarization at Fermi level and maintains the half-metallic character for lattice constants ranging between 6.05 and 6.67 angstrom. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：2560 / 2564
页数：5
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