Electronic structures of Nb-W bulk and surface from first principles calculation

被引：2

作者：

Gong, H. R. ^{[1
,2
]}

Nishi, Yoshio ^{[3
]}

Cho, Kyeongjae ^{[4
]}

机构：

[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Peoples R China

[2] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA

[3] Stanford Univ, Dept Elect Engn, Stanford, CA 94305 USA

[4] Univ Texas Dallas, Dept Phys & Elect Engn, Richardson, TX 75083 USA

来源：

JOURNAL OF APPLIED PHYSICS | 2008年 / 103卷 / 04期

关键词：

D O I：

10.1063/1.2844467

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

First principles calculation shows that the Nb and W atoms have a tendency to mix instead of phase separate in the Nb-W bulk within the entire composition range, and the interaction between Nb and W atoms has a nonlinear effect on the density of states of the Nb-W bulk at the Fermi level. Calculation also reveals that the surface segregation of Nb atoms is energetically favorable with an energy decrease of 0.4-0.55 eV/atom, and the segregation has important effects on the electronic structures of Nb-W surfaces. Interestingly, the work function of Nb-W phases is insensitive to the composition as well as the Nb surface segregation when W is in the range of 0-60 at. %, and over this composition range, the work function remains relatively stable. (c) 2008 American Institute of Physics.

引用

页数：6

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