A First-principles Study of Heusler Alloy Cr2ZrGe

摘要：

　　The band structures and magnetic properties of Heusler alloy Cr2ZrGe with Cu2MnAl-type have been investigated by first-principles calculations.The alloy is predicted to be close to half-metal ferromagnet.The alloy has a total magnetic moment of 3.98μB per unit cell on first-principles calculations which is in agreement with the Slater-Pauling (SP) rule.The magnetic moments of Cr(A) atom and Cr(C) atom which are both much larger than that of atom Zr(C) are same.This similarity comes from similar atom coordination surroundings of Cr(A) and Cr(C) atoms in crystal structure.

关键词： Heusler alloy First-principles Half-metal Density of state

作者: Lei Feng Fei Wang Wei Zhang Gaiyan Yang Xiyue Li

作者单位: Hebei United University Qianan College, China Institute of Power Source & Ecomaterials Science, Hebei University of Technology,China

会议类型: 国际会议

会议名称: 2nd International Conference on Polymer Composities and Polymer Testing (2013第二届高分子复合材料与高分子测试国际会议暨先进工业技术与方案国际会议)(ISPCPT2013)

会议地点: 太原

会议语种:英文

页码: 39-42

在线出版日期: 2013-03-22（万方平台首次上网日期，不代表论文的发表时间）