【摘要】 用纯金属单原子(OA)理论、全势线性Muffin-Tin轨道(FP-LMTO)及第一原理离散变分方法(DVM)对Ni的电子结构与磁性进行了系统的研究,得到了金属Ni的轨道占据数、平衡晶格常数、结合能、原子磁矩、体弹性模量、态密度、能带结构等信息,并对结果进行了分析。更多还原

【Abstract】 The electronic structure and magnetism of Ni metal was systematically analysed by pure element one atom (OA) theory, full-potential linear muffin-tin orbital(FP-LMTO)and discrete variational method (DVM) of first principle method. This will lead to obtain information, such as orbital occupations, equilibrium lattice constant, cohesive energy, atomic magnetic moment, bulk modulous, state density, energy band structure and so on and analysed their result.更多还原