Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics

Journal of Chemical Physics

Volumn 113, Issue 23, 2000, Pages 10744-10752

  Erbetta, Davide ^a   Ricci, Davide ^a   Pacchioni, Gianfranco ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CERAMIC MATERIALS; CHEMICAL BONDS; CRYSTAL LATTICES; ELECTRONIC STRUCTURE; PERMITTIVITY; POINT DEFECTS; POLARIZATION; QUANTUM THEORY; RELAXATION PROCESSES; SILICA; SILICON NITRIDE;

DENSITY FUNCTIONAL THEORY (DFT); ISODENSITY POLARIZED CONTINUUM MODEL (IPCM); LIGANDS; VACANCIES;

DIELECTRIC MATERIALS;

EID: 84961978965     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1323957     Document Type: Article

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