原子与分子物理学报2009，Vol.26Issue(2)：252-256,5.
第一性原理研究Co2MnSi和Co2MnGe半金属与磁性的稳定性
First-principles study on half-metallic and magnetic stability of Co2MnSi and Co2MnGe
摘要
Abstract
Based on density functional theory (DFT) with the generalized gradient approximation (GGA) and a full-potential linearized augmented plane wave (FP-LAPW) method, the spin-polarized calculations of the electronic structure and the magnetic moment on Co2MnSi and Co2MnGe with their lattice constant changed have been performed. The spin density of states (DOS) and the magnetic moments of the two Heusler compounds are obtained. The results of electronic structure and magnetic moment calculation indicate: (1) Co2MnSi and Co2MnGe are half metallic;(2) Co2MnSi and Co2MnGe maintain half-metallic property under their lattice constant varied from -5% to 4% and from -6% to 1%, respectively;(3) Co2MnSi and Co2MnGe have a same total magnetic moment of 5.00μB/formula. The contributions of the total magnetic moment mostly come from Mn and Co. Si and Ge contributes small but negative magnetic moment to the total magnetic moment;(4)The magnetic moment on Mn, Co, Ge and Si changes with the lattice constant changed, but Co2MnSi and Co2MnGe have a stable total magnetic moment of 5.00μB/formula under their lattice constant changed from -6% to 6% and from -7% to 4%, respectively.关键词
半金属(性)的/磁矩/态密度/稳定性/第一性原理Key words
half metallic/magnetic moment/density of states/stability/First-principles分类
数理科学引用本文复制引用
姚仲瑜,傅军,潘孟美,刘汉军,张月胜..第一性原理研究Co2MnSi和Co2MnGe半金属与磁性的稳定性[J].原子与分子物理学报,2009,26(2):252-256,5.基金项目
海南省教育厅高等学校科研资助项目(Hjkj 2009-47,2008-34) （Hjkj 2009-47,2008-34）
