All-electron mixed-basis calculation to optimize structures of vanadium clusters

被引：2

作者：

Bae, YC ^{[1
]}

Osanai, H

Ohno, K

Sluiter, M

Kawazoe, Y

机构：

[1] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan

[2] CODEC Co Ltd, Kawasaki, Kanagawa 2150033, Japan

[3] Yokohama Natl Univ, Fac Engn, Dept Phys, Yokohama, Kanagawa 2408501, Japan

来源：

MATERIALS TRANSACTIONS | 2001年 / 42卷 / 03期

关键词：

ab initio; steepest descent method; electronic-structure; electronic states; micro cluster;

D O I：

10.2320/matertrans.42.432

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

As a powerful ab initio method Tor systems with transition metal elements, all-electron mixed-basis approach which uses both plane waves and atomic orbitals as basis functions is tested to optimize structures of vanadium clusters. A good agreement with several previous calculations is obtained for V-2 and V-4.

引用

页码：432 / 434

页数：3

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