| 从第一原理反演计算同类原子间的对势 |
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| 引用本文： | 谢谦 黄美纯. 从第一原理反演计算同类原子间的对势[J]. 厦门大学学报(自然科学版), 1995, 34(1): 43-47 |
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| 作者姓名： | 谢谦 黄美纯 |
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| 摘 要： | 在晶向族表象中，以三晶向族的Ｍｂｉｕｓ反演公式为零级近似，其余晶向族的贡献为微扰给出了陈－任微扰公式。内聚能函数对晶格间距的关系由第一原理的ＬＭＴＯ－ＡＳＡ方法计算得到。原子间对势以改进的陈－任公式计算。文中在没有考虑体积效应的情况下给出金和铜的同类原子对势的计算结果。
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| 关 键 词： | 三晶向族Mbius反演公式，陈－任微扰公式，第一原理的LMTO－ASA方法 |
Pair potential Between Like Atoms Inverted from Forst-principles |
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| Xie Qian,Huang Meichun. Pair potential Between Like Atoms Inverted from Forst-principles[J]. Journal of Xiamen University(Natural Science), 1995, 34(1): 43-47 |
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| Authors: | Xie Qian Huang Meichun |
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| Affiliation: | Dept. of Phys |
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| Abstract: | An alternative Chen-Ren perturbation formula is presented in the crystallographicrepresentation of direction families,with a 3- CDFs Mbius inversion formula as the zeroth-order ap-proximation. The function of cohesive energy versus the lattice constant is calculated from first-princi-ples method of LMTO-ASA. The function of pair potential is obtained by the modified Chen-Renmethod,The calculated results of noble metals Cu and Au are provided without the correction of vol-ume-dependence. |
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| Keywords: | Three-CDFs Mbius inversion formula chen-Ren perturbation formula First-principles method of LMTO-ASA |
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