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

Authors
Legoas, SB Araujo, AA Laks, B Klautau, AB Frota-Pessoa, S
Citation
Sb. Legoas et al., Self-consistent electronic structure of Mo(001) and W(001) surfaces, PHYS REV B, 61(15), 2000, pp. 10417-10426
Citations number
78
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
10980121 → ACNP
Volume
61
Issue
15
Year of publication
2000
Pages
10417 - 10426
Database
ISI
SICI code
1098-0121(20000415)61:15<10417:SESOMA>2.0.ZU;2-6
Abstract
We report results for the surface band structures of molybdenum and tungste n (001) surfaces by employing the surface version of the first-principles, self-consistent real-space linear muffin-tin orbital method in the atomic s phere approximation. The surface state dispersions as well as the spectral density of states were obtained employing the transfer matrix scheme. The r esulting surface band structures are compared with recent experimental meas urements at temperatures above the transition temperature, as well as theor etical self-consistent calculations.