Dependence of mono-vacancy formation energy on the parameter of Ashcroft's potential

被引：0
作者：
Ghorai, A. [1 ]
机构：
[1] Department of Physics, Chandernagore College, Chandernagore-712136, Hooghly, West Bengal
来源：
| 2008年 / Trans Tech Publications Ltd卷 / 278期
关键词：
FCC metals; Interstitials; Point defects; Pseudopotential; Vacancies;
D O I：
10.4028/3-908451-58-2.25
中图分类号：
学科分类号：
摘要：
We show the calculation of the monovacancy formation energy (E FH lv) for three different group-I monovalent fee metals (Cu, Ag and Au) and two group-IV tetravalent fee metals (Pb and Th) use a pseudopotential approach. Ashcroft's empty core model potential (AECMP) and nine different exchange and correlation functions (ECF) are used. The variation of EFH lv with the parameter rc of AECMP for different ECF shows variations with the metals, and rc is observed to be greater than Bohr radius.
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页码：25 / 32
页数：7
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