摘要
用第一性原理计算(Mo,Fe,Mn)_3B_2的结构稳定性、磁性、电子结构和弹性.过程中采用了密度泛函理论和超软赝势.研究表明反铁磁性具有最低的能量,为基态.计算所得的(Mo,Mn,Fe)B_2电子态密度和布局数与Mo_2FeB_2的类似.从电子态密度和重叠布局数发现,B-B和B-Mo为共价键,对剪切模量起促进作用.通过磁性分析,发现Fe和Mn原子起主要作用.然而,Mn的掺杂对硬质相Mo_2FeB_2的成键和弹性的影响微小.
Structure stability, magnetism, electronic structure and elastic properties of （Mo,Fe,Mn）3B2 are determined with first-principles calculations. Density functional theory and ultrasoft pseudopotentials are used. Antiferromagnetic case has the lowest energy, indicating that it is ground state. DOS and population of （ Mo,Mn,Fe） B2 are similar to those of Mo2 FeB2 . From density of states and overlap populations, it is found that B-B and B-Mo are covalent bonding and they give positive contribution to shear modulus. According to analysis of magnetism, Fe and Mn atoms play the key point. However, Mn doping has weak effect on bonding and elastic properties of hard phase Mo2 FeB2 .
作者
王斌
刘颖
叶金文
WANG Bin LIU Ying YE Jinwen(School of Materials Science and Engineering, Sichuan University, Chengdu 610065, China Physics and Electronic Engineering Department, Xinxiang University, Xinxiang 453003, China)
出处
《计算物理》
CSCD
北大核心
2016年第6期726-736,共11页
Chinese Journal of Computational Physics
基金
Supported by Program for New Century Excellent Talents in University(NCET-13-0394)
National Natural Science Foundation of China(51104103)
Foundation of Henan Educational Committee(15A140032)
Science and Technology Innovation Fund Projects of Xinxiang University(15ZP01)
Xinxiang University Doctor Initial Research Program(1366020018)
关键词
密度泛函理论
电子结构
磁性
弹性
density functional theory
electronic structures
magnetic
elastic
