Self-consistent electronic structure of Mo(001) and W(001) surfaces

被引：22
|
作者：
Legoas, SB
Araujo, AA
Laks, B
Klautau, AB
Frota-Pessôa, S
机构：
[1] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083970 Campinas, SP, Brazil
[2] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil
来源：
PHYSICAL REVIEW B | 2000年 / 61卷 / 15期
关键词：
D O I：
10.1103/PhysRevB.61.10417
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We report results for the surface band structures of molybdenum and tungsten (001) surfaces by employing the surface version of the first-principles, self-consistent real-space linear muffin-tin orbital method in the atomic sphere approximation. The surface state dispersions as well as the spectral density of states were obtained employing the transfer matrix scheme. The resulting surface band structures are compared with recent experimental measurements at temperatures above the transition temperature, as well as theoretical self-consistent calculations.
引用
收藏
页码：10417 / 10426
页数：10
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