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| 金属Ni的电子结构 | |
| 引用本文： | 彭红建,谢佑卿,聂跃庄. 金属Ni的电子结构[J]. 材料导报, 2007, 21(4): 131-134 |
| 作者姓名： | 彭红建 谢佑卿 聂跃庄 |
| 作者单位： | 中南大学材料科学与工程学院,长沙,410083 |
| 基金项目： | 国家自然科学基金，湖南省科技计划 |
| 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. |
| 关 键 词： | 电子结构 金属Ni 纯金属单原子理论 第一原理 |
Electronic Structure of Ni Metal |
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| PENG Hongjian,XIE Youqing,NIE Yuezhuang. Electronic Structure of Ni Metal[J]. Materials Review, 2007, 21(4): 131-134 | |
| Authors: | PENG Hongjian XIE Youqing NIE Yuezhuang |
| Affiliation: | School of Materials Science and Engineering in Central South University, Changsha 410083 |
| 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. |
| Keywords: | electronic structure Ni metal pure element one atom theory first-principle |
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