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Volumn 86, Issue 1, 2001, Pages 91-94

Homogeneous strain deformation path for the wurtzite to rocksalt high-pressure phase transition in GaN

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CRYSTAL STRUCTURE; DEFORMATION; ENTHALPY; GALLIUM COMPOUNDS; HIGH PRESSURE EFFECTS; LATTICE CONSTANTS; MAGNESIA; PROBABILITY DENSITY FUNCTION; SALTS; STRAIN; ZINC COMPOUNDS;

EID: 0035128959     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.86.91     Document Type: Article
Times cited : (151)

References (21)
  • 11
    • 10644250257 scopus 로고
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 12
    • 0042113153 scopus 로고
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 14
    • 0000201180 scopus 로고    scopus 로고
    • M. Methfessel, Phys. Rev. B 38, 1537 (1988); M. van Schilfgaarde (private communication).
    • (1988) Phys. Rev. B , vol.38 , pp. 1537
    • Methfessel, M.1
  • 15
    • 0000201180 scopus 로고    scopus 로고
    • private communication
    • M. Methfessel, Phys. Rev. B 38, 1537 (1988); M. van Schilfgaarde (private communication).
    • Van Schilfgaarde, M.1
  • 16
    • 0342803749 scopus 로고    scopus 로고
    • A triple κ basis set ddp, with Ga 3d augmentation and an additional Ga 4d "local" orbital were used. The empty sphere choice is slightly different than in [15]. In the WZ, we use only the large empty spheres in the open channels. When b/a approaches 1.6, we split these empty spheres in two with gradually changing positions until the standard empty sphere packing of RS is obtained. Continuity of the results was verified across this transition region. The k-point set is based on a 4 × 4 × 2 division of the reciprocal unit cell, resulting in about 20 k points in the irreducible part of the Brillouin zone
    • A triple κ basis set ddp, with Ga 3d augmentation and an additional Ga 4d "local" orbital were used. The empty sphere choice is slightly different than in [15]. In the WZ, we use only the large empty spheres in the open channels. When b/a approaches 1.6, we split these empty spheres in two with gradually changing positions until the standard empty sphere packing of RS is obtained. Continuity of the results was verified across this transition region. The k-point set is based on a 4 × 4 × 2 division of the reciprocal unit cell, resulting in about 20 k points in the irreducible part of the Brillouin zone.
  • 18
    • 85035319745 scopus 로고    scopus 로고
    • K. Kim, W. R. L. Lambrecht, and B. Segall, Phys. Rev. B 53, 16 310 (1996); ibid. 56, 7018 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 7018


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.