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Atomistic Simulations of the LaMnO3 (110) Polar Surface.

✍ Scribed by E. A. Kotomin; E. Heifets; J. Maier; W. A. III Goddard

Publisher
John Wiley and Sons
Year
2003
Weight
67 KB
Volume
34
Category
Article
ISSN
0931-7597

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✍ Jian-Min Zhang; Hua-Zhi Yu; Ke-Wei Xu πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 228 KB

## Abstract Both the formation energies and the intra‐ and inter‐layer diffuse activation energies of a vacancy in the first six lattice planes of Mg (001) surface have been calculated by combining the modified analytical embedded‐atom method (MAEAM) with molecular dynamics (MD). The results show t