A first-principles study of half-metallic full-Heusler compound Ti2CoSi

摘要：

　　The electronic structures and magnetic properties of full-Heusler alloy TieCoSi with Hg2CuTi-type have been investigated by first-principles calculations.The compound is predicted to be a potential half-metal ferromagnet.The calculations show that there is an energy gap in the minority spin of the band structures whereas the other spin is strongly metallic, which results in a complete spin polarization of the conduction electrons at the Fermi level.The compound has a total magnetic moment of-3.0μB per unit cell on first-principles calculations which is in excellent agreement with the Slater-Pauling (SP) rule.The magnetic moments of Ti(A) atom and Ti(B) atom which are both larger than that of atom Co(C) are different.This difference comes from different atom coordination surroundings of Ti(A) and Ti(B) atoms in crystal structure.

关键词： Half-metal ferromagnet Heusler alloy First-principles Exchange splitting

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: 394-398

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）