Extracting convergent surface energies from slab calculations
Extracting convergent surface energies from slab calculations
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DOI：
10.1088/0953-8984/8/36/005
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发表时间：
1996-09-02
影响因子：
2.7
通讯作者：
Methfessel, M
中科院分区：
文献类型：
--
作者：
Fiorentini, V;Methfessel, M
如果每个原子的体能已知，则可以从板计算中提取固体表面的形成能。先前已经指出，在使用不同方法研究块体和板坯系统的计算背景下，如果块体能量有错误，则所得表面能将随板坯厚度而发散。我们在这里表明，这个结果与最先进的计算方法同样相关，这些方法以相同的方式仔细处理散装和板状系统。在这里，我们比较了不同的方法，并提出了一个解决问题的方案，消除发散并导致快速收敛和准确的表面能。
The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy is in error, in the context of calculations which used different methods to study the bulk and slab systems. We show here that this result is equally relevant for state-of-the-art computational methods which carefully treat bulk and slab systems in the same way. Here we compare different approaches, and present a solution to the problem that eliminates the divergence and leads to rapidly convergent and accurate surface energies.