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- Title
HF and DFT calculations of MgO surface energy and electrostatic potential using two‐ and three‐periodic models.
- Authors
Evarestov, R. A.; Bandura, A. V.
- Abstract
Hartree–Fock (HF) and density functional (DFT) LCAO calculations of single (2D) and periodical (3D) slab models of MgO crystal are presented. HF and DFT methods produce very close results for the surface energy and electrostatic potential and exhibit the same convergence properties, with the slab thickness increasing both for 2D and 3D models. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
- Subjects
ELECTROSTATICS; ELECTRIC action of points; ELECTRIC capacity; SURFACE energy
- Publication
International Journal of Quantum Chemistry, 2004, Vol 100, Issue 4, p452
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.20188