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第一性原理研究Co2MnSi和Co2MnGe半金属与磁性的稳定性
引用本文: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.
作者姓名:姚仲瑜  傅军  潘孟美  刘汉军  张月胜
作者单位:1. 海南师范大学物理与电子工程学院,海口,571158,
2. 华中科技大学物理系,武汉,4300074
基金项目:高等学校优秀青年教师教学、科研奖励基金
摘    要:基于广义梯度近似密度泛函和全势能线性缀加平面波方法,对Co2MnSi和Co2MnGe在晶格常数发生变化的情况下进行电子结构和磁矩的自旋极化计算,得到了它们的自旋态密度分布以及总磁矩和各原子磁矩。计算结果的分析表明:(1)Co2MnSi 和Co2MnGe具有半金属性质;(2)晶格常数的改变分别为-5%~ 4%和-6%~1%时,Co2MnSi 和 Co2MnGe仍保持稳定的半金属质性;(3)Co2MnSi 和Co2MnGe的总磁矩为5.00µB/formula。总磁矩主要来源于Mn和Co的原子磁矩,Si和Ge的原子磁矩对总磁矩的贡献极小而且为负值。(4)Co2MnSi 和 Co2MnGe的晶格常数变化分别为-6% ~ 6%和-7%~ 4%时,虽然各原子磁矩都发生了变化,但是它们总磁矩稳定于5.00µB/formula.

关 键 词:半金属(性)的  磁矩  态密度  稳定性  第一性原理

First-Principles Study on Half-metallic and Magnetic Stability of Co2MnSi and Co2MnGe
Yao Zhong-Yu,Fu Jun,Pan Meng-Mei,Liu Han-Jun and Zhang Yue-Sheng.First-Principles Study on Half-metallic and Magnetic Stability of Co2MnSi and Co2MnGe[J].Journal of Atomic and Molecular Physics,2009,26(2):252-256.
Authors:Yao Zhong-Yu  Fu Jun  Pan Meng-Mei  Liu Han-Jun and Zhang Yue-Sheng
Institution:College of Physics and Electronic Engineering , Hainan Normal University, Haikou 571158, P. R. China,College of Physics and Electronic Engineering , Hainan Normal University, Haikou 571158, P. R. China,College of Physics and Electronic Engineering , Hainan Normal University, Haikou 571158, P. R. China,College of Physics and Electronic Engineering , Hainan Normal University, Haikou 571158, P. R. China,Department of Physics, Huazhong University of Science and Technology, Wuhan 430007, P.R.China
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.
Keywords:half metallic  magnetic moment  density of states  stability  First-principles
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