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

页码：171 / 173

页数：3

共 50 条

[21] AB-INITIO PSEUDOPOTENTIAL CALCULATIONS OF STRUCTURE AND STABILITY OF BINARY-ALLOYS AND INTERMETALLIC COMPOUNDS
HAFNER, J
SOMMER, F
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 1977, 1 (04): : 325 - 340
[22] RELATIVISTIC PSEUDOPOTENTIAL CI AB-INITIO CALCULATIONS ON THE LOW-LYING STATES OF XEH
TU, XY
DAI, SS
CHINESE SCIENCE BULLETIN, 1994, 39 (04): : 283 - 287
[23] Ab-initio spin-density pseudopotential calculation of the local vibrations of the oxygen complexes in silicon
Pesola, M.
von Boehm, J.
Mattila, T.
Nieminen, R.M.
Computer Physics Communications, 1999, 121
[24] Ab-initio modeling of an anion C-60 pseudopotential for fullerene-based compounds
Ivan I. Vrubel
Roman G. Polozkov
Vadim K. Ivanov
The European Physical Journal D, 2016, 70
[25] Ab-initio modeling of an anion C60- pseudopotential for fullerene-based compounds
Vrubel, Ivan I.
Polozkov, Roman G.
Ivanov, Vadim K.
EUROPEAN PHYSICAL JOURNAL D, 2016, 70 (08):
[26] The use of AB INITIO pseudopotential methods for calculating the physical and mechanical properties of solids
Mitrokhin, Yu. S.
Shudegov, V. E.
IZVESTIYA INSTITUTA MATEMATIKI I INFORMATIKI-UDMURTSKOGO GOSUDARSTVENNOGO UNIVERSITETA, 2006, (03): : 103 - 104
[27] A PSEUDOPOTENTIAL AB-INITIO STUDY OF A PI-COMPLEX BETWEEN TRANSITION-METALS AND ALLYL ANION
MERCHAN, M
NEBOTGIL, I
GONZALEZLUQUE, R
TOMAS, F
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1985, 21 (FEB): : 479 - 484
[28] COMPARATIVE PSEUDOPOTENTIAL AND ALL-ELECTRON AB-INITIO STUDIES OF MONOHYDRATE, HEXAHYDRATE AND OCTAHYDRATE HALOGENIDE COMPLEXES
KUZNETSOV, AM
CHEMICAL PHYSICS, 1994, 179 (01) : 47 - 53
[29] AB-INITIO PSEUDOPOTENTIAL CALCULATIONS OF THE ATOMIC AND ELECTRONIC-STRUCTURE OF THE TA(100) AND TA(110) SURFACES
WU, CJ
YANG, LH
KLEPEIS, JE
MAILHIOT, C
PHYSICAL REVIEW B, 1995, 52 (16) : 11784 - 11792
[30] Ab initio simulations of liquid semiconductors using the pseudopotential-density functional method
Chelikowsky, JR
Derby, JJ
Godlevsky, VV
Jain, M
Raty, JY
JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (41) : R817 - R854

← 1 2 3 4 5 →