Atomic and electronic structure and interatomic potentials at a polar ceramic/metal interface: {l_brace}222{r_brace}MgO/Cu

Journal Article · Wed Dec 15 04:00:00 EST 1999 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.60.16094· OSTI ID:20217825

Benedek, R ^[1]; Seidman, D N ^[1]; Minkoff, M ^[2]; Yang, L H ^[3]; Alavi, A ^[4]

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1. Materials Science and Engineering Department, 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)
4. School of Mathematics and Physics, The Queen's University of Belfast, Belfast BT7 1NN, Northern Ireland (Ireland)

Local density functional theory (LDFT) calculations, within the plane-wave-pseudopotential framework, are performed for the {l_brace}222{r_brace}MgO/Cu polar interface, with the objective of elucidating the atomic and electronic structure of the interface, as well as interface interatomic potentials. Calculations are performed for both coherent interfaces and semicoherent interfaces that approximate the lattice constant mismatch of the true system. Calculations of local electronic density of states and adhesive energies are performed primarily for coherent interfaces. The density of electronic states at the interface for the oxygen-terminated configuration exhibits a peak in the bulk MgO energy gap that results from O(2p)-Cu(3d) hybridization. The calculated interface adhesive energies for coherent interfaces as a function of the interface spacing and translation state are well reproduced by a simple analytical expression that combines an attractive Rydberg-function term and a repulsive pairwise Born-Mayer potential across the interface. Calculations are performed for a semicoherent interface with 5x5 Cu layer unit cells opposite 4x4 MgO layer unit cells, an approximation to the true system with lattice constant ratio of 7/6, to investigate the relaxation at the interface in the presence of misfit. The terminating oxygen layer as well as the interface Cu layer exhibits warping albeit on a scale of less than 0.1 Aa. (c) 1999 The American Physical Society.

• OSTI ID: 20217825
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 23 Vol. 60; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ADHESION
CERAMICS
COPPER
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
HYBRIDIZATION
INTERATOMIC FORCES
INTERFACES
LATTICE PARAMETERS
LAYERS
MAGNESIUM OXIDES
THEORETICAL DATA