文献类型：期刊文献

中文题名：Mn掺杂Mo_2FeB_2的电子结构,磁性和弹性的第一性原理研究（英文）

英文题名：Electronic,Magnetic and Elastic Properties of Mn-Doped Mo_2FeB_2: First-Principles Calculations

作者：王斌[1,2];刘颖[1];叶金文[1]

第一作者：王斌

机构：[1]四川大学材料科学与工程学院;[2]新乡学院物理与电子工程学院

第一机构：四川大学材料科学与工程学院,四川成都610065

年份：2016

卷号：33

期号：6

起止页码：726-736

中文期刊名：计算物理

外文期刊名：Chinese Journal of Computational Physics

收录：CSTPCD;;Scopus;北大核心:【北大核心2014】；CSCD:【CSCD2015_2016】；

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)

语种：中文

中文关键词：密度泛函理论;电子结构;磁性;弹性

外文关键词：density functional theory; electronic structures; magnetic; elastic

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 .