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Volumn 30, Issue 16, 2009, Pages 2645-2655

All-electron LCAO calculations of the lif crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size

Author keywords

Hybrid functionals; LiF crystal; Phonon calculations; Phonon dispersion

Indexed keywords

AB INITIO; ATOMIC BASIS SET; ATOMIC DISPLACEMENT; ATOMIC FUNCTION; BASIS SETS; DIFFERENT SIZES; DISPERSION CURVES; DYNAMICAL MATRIX; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FCC LATTICE; HARTREE-FOCK; HEAT CAPACITIES; HELMHOLTZ FREE ENERGY; HYBRID FUNCTIONALS; LIF CRYSTAL; PHONON CALCULATION; PHONON CALCULATIONS; PHONON DISPERSION; PHONON FREQUENCIES; PHONON SPECTRUM; ROOM TEMPERATURE; SPACE GROUPS; SUPER CELL; THEORETICAL RESULT; UNIT CELLS;

EID: 70349913994     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21259     Document Type: Article
Times cited : (23)

References (33)
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.