Adhesive energy and charge transfer for MgO/Cu heterophase interfaces

Journal Article · Sun Sep 01 04:00:00 EDT 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.54.7697· OSTI ID:390521

Benedek, R ^[1]; Minkoff, M ^[2]; Yang, L H ^[3]

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1. Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States)
2. Mathematics and Computer Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
3. Condensed Matter Physics Division, Lawrence Livermore National Laboratory, University of California, Livermore, California 94551 (United States)

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.}

• DOE Contract Number: FG02-89ER45403; W-31109-ENG-38; W-7405-ENG-48
• OSTI ID: 390521
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 11 Vol. 54; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ADHESION
CHARGE TRANSPORT
COPPER
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
INTERFACES
MAGNESIUM OXIDES
MONOCRYSTALS
PSEUDOPOTENTIAL