Building a better unit cell: application to the Ag(111)/GaAs(110) system

Autor:	Douglas L. Irving, R. F. Wood, Susan B. Sinnott
Rok vydání:	2004
Předmět:	Length scale Surface (mathematics) Crystallography Strain (chemistry) Chemistry Interface (computing) Monolayer General Materials Science Adhesion Thin film Condensed Matter Physics Molecular physics Energy (signal processing)
Zdroj:	Journal of Physics: Condensed Matter. 16:4661-4676
ISSN:	1361-648X 0953-8984
DOI:	10.1088/0953-8984/16/26/002
Popis:	First-principles computational techniques are often employed in studies of heterogeneous material interfaces. In many cases the interface to be studied is not coherent or is only coherent over a small length scale and approximations to the unit cell are necessary to carry out the calculations. Instead of using large, computationally intractable unit cells, artificial strain is frequently induced into one or both of the materials making up the interface. This paper presents calculated adhesion energies for a variety of unit cells all chosen to model the Ag(111)/GaAs(110) interface. The results show that the calculated adhesion energy of a single monolayer of Ag is more dependent on the type of artificial strain introduced into the system than it is on the absolute magnitude of strain, and that the surface density of Ag within the monolayer is a crucial factor. The optimized surface structures are also analysed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ed73595983aeefe952d572ac26a94045 https://doi.org/10.1088/0953-8984/16/26/002 Zobrazit plný text záznamu