Adhesive energy and charge transfer for MgO/Cu heterophase interfaces

Autor:	R. Benedek, M. Minkoff, Lin H. Yang
Rok vydání:	1996
Předmět:	Pseudopotential Interface layer Materials science chemistry Chemical physics Polar chemistry.chemical_element Charge (physics) Adhesive Adhesion Atomic physics Copper Energy (signal processing)
Zdroj:	Physical Review B. 54:7697-7700
ISSN:	1095-3795 0163-1829
DOI:	10.1103/physrevb.54.7697
Popis:	Local-density-functional-theory (LDFT) calculations within the plane-wave pseudopotential framework are performed for two polar (111) and two nonpolar (100) MgO/Cu interfaces. The polar interfaces have larger works of adhesion than nonpolar ones, consistent with field-ion and electron-microscopy observations of (111) interfaces in internally oxidized specimens. Large shifts in the potential of the interface layer relative to the bulk occur in the polar but not in the nonpolar interfaces. For both polar and nonpolar interfaces, the charge transfer profile is essentially confined to two layers on each side of the interface. {copyright} {ital 1996 The American Physical Society.}
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c45298aadcfc11d6e8a694e6e0dedc6b https://doi.org/10.1103/physrevb.54.7697 Zobrazit plný text záznamu