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Atomic and electronic structure and interatomic potentials at a polar ceramic/metal interface: R. Benedek and D. N. Seidman
 

Summary: Atomic and electronic structure and interatomic potentials at a polar ceramic/metal interface:
^222MgO/Cu
R. Benedek and D. N. Seidman
Materials Science and Engineering Department, Northwestern University, Evanston, Illinois 60208
M. Minkoff
Mathematics and Computer Science Division, Argonne National Laboratory, Argonne, Illinois 60439
L. H. Yang
Condensed Matter Physics Division, Lawrence Livermore National Laboratory, University of California, Livermore, California 94551
A. Alavi
School of Mathematics and Physics, The Queen's University of Belfast, Belfast BT7 1NN, Northern Ireland
Received 7 June 1999
Local density functional theory LDFT calculations, within the plane-wave-pseudopotential framework, are
performed for the 222 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

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry