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Volumn 68, Issue 22, 2003, Pages

Atomic and electronic structures of the high-pressure superconductor β′ − (BEDT − TTF)2ICl2: A first-principles study of the pressure effects

Author keywords

[No Author keywords available]

Indexed keywords

BIS(ETHYLENEDITHIO)TETRATHIAFULVALENE; TETRATHIAFULVALENE DERIVATIVE; UNCLASSIFIED DRUG;

EID: 0742305058     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.220511     Document Type: Article
Times cited : (33)

References (20)
  • 2
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    • D. Jèrome, Science 252, 1509 (1991).
    • (1991) Science , vol.252 , pp. 1509
    • Jèrome, D.1
  • 6
    • 0041436419 scopus 로고    scopus 로고
    • R. Kato et al., Phys. Rev. B 66, 020508 (2002).
    • (2002) Phys. Rev. B , vol.66 , pp. 020508
    • Kato, R.1
  • 17
    • 85038975868 scopus 로고    scopus 로고
    • In the optimization of lattice parameters, the cutoff energy used in the generation of planewaves with the initial lattice parameter is 30.25 Ry, while the effective one in the kinetic-energy term is 28 Ry. For the k-point sampling, we use 2 × 4 × 4 points in the optimization of lattice parameters and 4 × 8 × 8 points for the constant cutoff-energy calculations. The cutoff energy of 256 Ry is used for the augmentation of the charge
    • In the optimization of lattice parameters, the cutoff energy used in the generation of planewaves with the initial lattice parameter is 30.25 Ry, while the effective one in the kinetic-energy term is 28 Ry. For the k-point sampling, we use 2 × 4 × 4 points in the optimization of lattice parameters and 4 × 8 × 8 points for the constant cutoff-energy calculations. The cutoff energy of 256 Ry is used for the augmentation of the charge.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.