A new Ti-based half-metallic compound:A first-principles study

摘要：

　　Ti-based Heusler compounds are rare reported widely up to now.In this paper, ternary full-Heusler compound Ti2Niln is systematically studied by first-principles calculations.The calculations show the compound has a complete spin polarization around the Fermi level in the total density of state.The majority spin shows strongly metallic character, while the minority spin has an insulating behavior in its band structure.The compound has a precisely total magnetic moment of -3.0μB per formula by first-principles calculations.This result complies well with the Slater-Pauling (SP) rule.All the results show that Ti2Niln with Hg2CuTi-type structure is a new half-meltal ferromagnet by first-principles calculations.

关键词： Heusler alloy first-principles half-metal ferromagnet spin polarization magnetic moment

作者: Lei Feng Fei Wang Jia Li Shuangjin Wang

作者单位: Hebei United University Qianan College,064400 Hebei,China Institute of Power Source & Ecomaterials Science,Hebei University of Technology,300130 Tianjin,China College of Science,Hebei University of Technology,300130 Tianjin,China

会议类型: 国际会议

会议名称: 2012 China Functional Materials Technology and Industry Forum(2012中国功能材料科技与产业高层论坛)(CFMTIF2012)

会议地点: 昆明

会议语种:英文

页码: 399-402

在线出版日期: 2012-11-09（万方平台首次上网日期，不代表论文的发表时间）