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Volumn 67, Issue 3, 2003, Pages

Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals

Author keywords

[No Author keywords available]

Indexed keywords

HALOGEN; SODIUM CHLORIDE;

EID: 0037437935     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.035108     Document Type: Article
Times cited : (94)

References (60)
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    • In the supercell of 32 atoms, the six most remote atoms from the exciton were constrained. In the superecell of 64 atoms, atoms located in the (100) plane most remote from and parallel to the (100) plane of the exciton were constrained during the geometry optimization. All other atoms were relaxed. In the supercells containing 108 and 144 atoms, all the atoms on which the force exceeded 0.04 (formula presented) were included in the relaxation
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.