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Volumn 66, Issue 13, 2002, Pages 1-8

Crystal structure and lattice dynamics of (formula presented) under pressure and implications for (formula presented)

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EID: 84867636944     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.134101     Document Type: Article
Times cited : (5)

References (75)
  • 8
  • 34
    • 85038273392 scopus 로고
    • Ph.D. thesis, Technische Universität Wien
    • G. Kresse, Ph.D. thesis, Technische Universität Wien, 1993.
    • (1993)
    • Kresse, G.1
  • 45
    • 85038306242 scopus 로고    scopus 로고
    • The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (URL). It relies on an efficient Fast Fourier Transform algorithm (Ref. 45) for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate-gradient method (Ref. 46) and on a potential-based conjugate-gradient algorithm for the determination of the self-consistent potential (Ref. 47
    • The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (URL http://www.abinit.org). It relies on an efficient Fast Fourier Transform algorithm (Ref. 45) for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate-gradient method (Ref. 46) and on a potential-based conjugate-gradient algorithm for the determination of the self-consistent potential (Ref. 47).
  • 67
    • 85038334581 scopus 로고    scopus 로고
    • The electronic bandstructure and density of states were calculated using the full-potential linearized augmented-plane-wave method as implemented in the WIEN97 code (Ref. 66). For the exchange-correlation potential, we employed the generalized gradient approximation of Ref. 67. Scalar-relativistic corrections were included. The Al (formula presented) states were treated as band states using the local orbital extension of the LAPW method (Refs. 66, 68) For k-point sampling employing the tetrahedron method, 296 points were used in the irreducible wedge of the Brillouin zone (4536 in total); other parameters were (formula presented) and 1.4 (formula presented) for Al and B, respectively; (formula presented
    • The electronic bandstructure and density of states were calculated using the full-potential linearized augmented-plane-wave method as implemented in the WIEN97 code (Ref. 66). For the exchange-correlation potential, we employed the generalized gradient approximation of Ref. 67. Scalar-relativistic corrections were included. The Al (formula presented) states were treated as band states using the local orbital extension of the LAPW method (Refs. 66, 68) For k-point sampling employing the tetrahedron method, 296 points were used in the irreducible wedge of the Brillouin zone (4536 in total); other parameters were (formula presented) and 1.4 (formula presented) for Al and B, respectively; (formula presented)
  • 72
    • 0000651075 scopus 로고    scopus 로고
    • JETP Lett. 74, 274 (2001)].
    • (2001) JETP Lett. , vol.74 , pp. 274


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.