磁性对Fe、Co、Ni铁磁材料在理论计算中的影响  

Influences of Magnetism on Theoretical Calculations for Ferromagnetic Materials: Fe, Co and Ni

作　　者：孟凡顺[1] 李久会[1] 

机构地区：[1]辽宁工业大学理学院,辽宁锦州121001

出　　处：《辽宁工业大学学报（自然科学版）》2016年第6期382-385,共4页Journal of Liaoning University of Technology(Natural Science Edition)

基　　金：辽宁工业大学教学改革项目(2014096)

摘　　要：采用基于密度泛函理论的第一性原理方法计算了Fe、Co、Ni等3种材料在理论计算原子结合能、晶格常数等基本参数时因磁性引起的差别,并从电子态密度方面对上述差别进行了解释。结果表明,在考虑磁性条件下预测的原子结合能、晶格常数均与实验值吻合较好。Ni因磁性引起的差别基本可以忽略,但Fe与Co因磁性引起的差别较为明显。Fe、Co、Ni的磁性顺序为Fe>Co>Ni。因磁性引起的原子结合能、晶格常数的变化随材料磁性的变大而增强。因此,Fe与Co元素在进行理论计算时应考虑磁性影响,而对于不以磁性为研究目的的计算中Ni可以不考虑磁性影响以节约计算量。The difference of atomic cohesive energy and lattice constant of Fe, Co and Ni due to the magnetic consideration were studied by the first principles based on density functional theory, Thai differences mentioned above were explained in the point of density of stats （DOS）, The results show that the calculated cohesive energy and lattice constants well agile wiih the experimental theoretical results when the magnetism was taken into account, The influence of the magnetism on Ni calculation is very small while that are remarkable on Fe and Co eases, The sort order of the magnetism for Fe, Co and Ni is Fe〉Co〉Ni, The atomic cohesive energy and lattice constant change greatly as the magnetic momentum increases, Magnetism should be considered for Fe and Co in theoretical predication and it can be ignored for Ni in the calculations which don＇t focus on magnetism to save the cost of calculation.

关 键 词：第一性原理 密度泛函 磁性 

分 类 号：O469[理学—凝聚态物理]