A database for norm-conserving pseudopotential (NCPS2K): Application to rare gas atoms

被引：26

作者：

Kobayashi, K ^{[1
]}

机构：

[1] Natl Inst Mat Sci, Adv Mat Lab, Tsukuba, Ibaraki 3050044, Japan

来源：

MATERIALS TRANSACTIONS | 2001年 / 42卷 / 11期

关键词：

first-principles; electronic structure; database; norm-conserving pseudopotential 2000. COMPACT DISC Recordable;

D O I：

10.2320/matertrans.42.2153

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A norm-conserving pseudopotential database (NCPS95) and updated version NCPS97 have been available since 1995. NCPS97 has been updated to NCPS2K and will be distributed by CD-R media. In the updated version (NCPS2K), new numerical pseudopotential data for the rare gas atoms (He, Ne, Ar, Kr, Xe, Rn) and Ba and At hake been prepared In addition, some pseudopotentials in NCPS97 hake been updated and retained. In this database, lattice properties and the absence of ghost bands in the electronic band structures are checked.

引用

页码：2153 / 2156

页数：4

共 39 条

[1] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].

BACHELET, GB ;

HAMANN, DR ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228

[2] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[3] ANALYSIS OF SEPARABLE POTENTIALS [J].

GONZE, X ;

STUMPF, R ;

SCHEFFLER, M .

PHYSICAL REVIEW B, 1991, 44 (16) :8503-8513

[4] NORM-CONSERVING PSEUDOPOTENTIALS [J].

HAMANN, DR ;

SCHLUTER, M ;

CHIANG, C .

PHYSICAL REVIEW LETTERS, 1979, 43 (20) :1494-1497

[5] GENERALIZED NORM-CONSERVING PSEUDOPOTENTIALS [J].

HAMANN, DR .

PHYSICAL REVIEW B, 1989, 40 (05) :2980-2987

[6]

HELLWEGE KH, 1982, LANDOLTBORNSTEIN NEW, V17, P139

[7] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[8] GROUND-STATE THERMOMECHANICAL PROPERTIES OF SOME CUBIC ELEMENTS IN LOCAL-DENSITY FORMALISM [J].

JANAK, JF ;

MORUZZI, VL ;

WILLIAMS, AR .

PHYSICAL REVIEW B, 1975, 12 (04) :1257-1261

[9] High-pressure bct-fcc phase transition in Ga [J].

Kenichi, T ;

Kazuaki, K ;

Masao, A .

PHYSICAL REVIEW B, 1998, 58 (05) :2482-2486

[10] ANALYSIS OF SEPARABLE NONLOCAL PSEUDOPOTENTIALS [J].

KHEIN, A .

PHYSICAL REVIEW B, 1995, 51 (23) :16608-16614

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