First-principles study of the Na(110) surface

Autor:	Kai-Ming Ho, K.P. Bohnen, T. Rodach
Rok vydání:	1989
Předmět:	Force constant Condensed matter physics Chemistry Surface force Significant difference Surface phonon Surfaces and Interfaces Condensed Matter Physics Molecular physics Surfaces Coatings and Films Perpendicular Materials Chemistry Electronic band structure Surface states
Zdroj:	Surface Science Letters. 209:A48
ISSN:	0167-2584
Popis:	Using first-principles total-energy calculations the geometry of the Na(110) surface has been determined. We found a small contraction of the first interlayer spacing by 1.6% ± 0.5%. The electronic band structure of Na(110) shows no significant difference to the projected bulk band structure, especially there are no occupied electronic surface states. Use of the Hellmann-Feynman theorem allowed the calculation of forces and thus the determination of force constants. We found an increase of up to 60% for the surface force constants perpendicular to the surface in comparison to the corresponding bulk values. This has considerable influence on the surface phonon frequencies.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78fec7b0f3dfa09a486932cede938d8b https://doi.org/10.1016/0167-2584(89)90627-0 Zobrazit plný text záznamu