HF and DFT calculations of MgO surface energy and electrostatic potential using two- And three-periodic models

International Journal of Quantum Chemistry

Volumn 100, Issue 4 SPEC. ISS., 2004, Pages 452-459

  Evarestov, R A ^a   Bandura, A V ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

Crystalline oxides; Electrostatic potential; Magnesium oxide; Periodic DFT; Periodic HF LCAO method; Slab model; Surface energy

Indexed keywords

BRILLOUIN SCATTERING; COMPUTER SIMULATION; CONVERGENCE OF NUMERICAL METHODS; CRYSTALLINE MATERIALS; CRYSTALS; HAMILTONIANS; MATHEMATICAL MODELS; POLYNOMIAL APPROXIMATION;

CRYSTALLINE OXIDES; ELECTROSTATIC POTENTIALS; HARTREE-FOCK (HF); SLAB MODELS;

INTERFACIAL ENERGY;

EID: 7544227184     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20188     Document Type: Conference Paper

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