Atomistic studies of energies and structures of (hk0) surfaces in NiO
| Autor: | M. Yan, S. P. Chen, T. E. Mitchell, D. H. Gay, S. Vyas, R. W. Grimes |
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| Rok vydání: | 1995 |
| Předmět: |
Physics and Astronomy (miscellaneous)
SHELL model Non-blocking I/O Metals and Alloys Condensed Matter Physics Molecular physics Surface energy Electronic Optical and Magnetic Materials Ion Monatomic ion chemistry.chemical_compound Crystallography chemistry Polarizability Nickel oxides Lattice (order) Physics::Atomic and Molecular Clusters General Materials Science |
| Zdroj: | Philosophical Magazine A. 72:121-138 |
| ISSN: | 1460-6992 0141-8610 |
| DOI: | 10.1080/01418619508239586 |
| Popis: | In this work we study the energies and structures of (hk0) surfaces in NiO by computer simulation. The short-range interactions are described by Buckingham potentials. The O ion is treated as polarizable by employing the shell model. The coefficients of the potentials and the shell parameters are fitted empirically to properties of the NiO perfect lattice assuming full ionicity. It is shown that discrete atomic structures of (hk0) surfaces can be treated as monatomic steps distributed uniformly or non-uniformly on {100} terraces. The energy of a surface is determined by the density of steps. The energy of the monatomic step is found to be 7·58 × 10 −10Jm−1 before relaxation and 3·32 × 10−10 Jm−1 after relaxation. The elastic interaction between steps is repulsive and increases as the square of the step density. Surface rumpling is found to be a general property, with the anion cores moving outwards from the cations and also outwards from the anion shells, so that the anions are polarized. The pol... |
| Databáze: | OpenAIRE |
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