CALCULATION OF THE VACANCY FORMATION ENERGY IN ALUMINUM
CALCULATION OF THE VACANCY FORMATION ENERGY IN ALUMINUM
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DOI：
10.1088/0953-8984/1/4/005
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发表时间：
1989-01-30
影响因子：
2.7
通讯作者：
GILLAN, MJ
中科院分区：
文献类型：
--
作者：
GILLAN, MJ
本文解决了计算简单金属中空位形成能的问题，并给出了铝的结果。计算基于赝势法、交换和相关的局部密度近似以及周期性重复几何。所使用的方法类似于 Car 和 Parrinello 提出的方法，并且允许电子和离子位置同时弛豫。讨论了该方法中金属特有的问题，并提出了克服这些问题的方法。计算出的铝空位能 (0.56 eV) 与实验结果 (0.66 eV) 非常吻合。与微扰理论的比较表明，计算值的技术误差仅为约0.03 eV，并且周期性边界条件引起的修正也属于这个量级。非线性效应对空位能的贡献类似于 Evans 和 Finnis 的 jellium 估计。
This paper addresses the problem of calculating the vacancy formation energy in simple metals and presents results for aluminium. The calculations are based on the pseudopotential method, the local-density approximation for exchange and correlation, and periodically repeating geometry. The approach used is similar to that proposed by Car and Parrinello, and allows the simultaneous relaxation of the electrons and the ionic positions. Problems peculiar to metals in this approach are discussed and a way of overcoming them is presented. The calculated vacancy energy (0.56 eV) in aluminium is in quite good agreement with experiment (0.66 eV). Comparisons with perturbation theory show that the calculated value is subject to a technical error of only approximately 0.03 eV and that corrections due to periodic boundary conditions are also of this order. The contribution to the vacancy energy from non-linear effects is similar to the jellium estimate of Evans and Finnis.