The evaluation of ultrasoft pseudopotential in predicting material properties of ionic systems by an ab-initio pseudopotential method

被引：0
|
作者：
Kang, IY
Kim, YS
Chung, YC [1 ]
Kim, H
Kim, DS
Kim, JJ
机构：
[1] Hanyang Univ, CPRC, Seoul 133791, South Korea
[2] Korea Res Inst Stand & Sci, Material Evaluat Ctr, Taejon 305600, South Korea
来源：
JOURNAL OF CERAMIC PROCESSING RESEARCH | 2002年 / 3卷 / 03期
关键词：
ab-initio method; DFT; ultrasoft pseudopotential; transferability;
D O I：
暂无
中图分类号：
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The equilibrium lattice constants for various rock salt structure type compounds were predicted by an ab-initio pseudopotential method adapted in the Vienna Ab-initio Simulation Program (VASP), and the values were compared with the experimental lattice constants found in the literature to check the transferability of the pseudopotential of each atom. The results clearly indicate that a well-transferable pseudopotential is essential to predict the material properties of complex ionic systems consisting of many different kinds of atoms.
引用
收藏
页码：171 / 173
页数：3
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