Prediction of half metallic properties in Ti2CoSi Heusler alloy based on density functional theory

被引：42
作者：
Birsan, A. [1 ]
Palade, P. [1 ]
Kuncser, V. [1 ]
机构：
[1] Natl Inst Mat Phys, Bucharest, Romania
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2013年 / 331卷
关键词：
Electronic structure; Magnetic property; Ti2CoSi; Heusler alloy; COMPOUND; 1ST-PRINCIPLES; FERRIMAGNETISM; FE; GA;
D O I：
10.1016/j.jmmm.2012.11.029
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic and magnetic properties of Ti2CoSi Heusler compound are investigated using density functional calculations. The optimized lattice constant is found to be 6.030 angstrom. The compound is a half-metallic ferromagnet with an energy gap in minority spin channel of 0.652 eV at equilibrium lattice constant, which leads to a 100% spin-polarization. The obtained total magnetic moment from spin-polarized calculations is 3.0 mu(B)for values of lattice constants higher than 5.941 angstrom. The half-metallicity is spoiled for a compressed volume of 4%, suggesting a possible application as pressure sensitive material. (C) 2012 Elsevier B.V All rights reserved.
引用
收藏
页码：109 / 112
页数：4
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