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Volumn 35, Issue 11, 1987, Pages 5856-5859

Pressure coefficients of band gaps of diamond

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EID: 0006066375     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.35.5856     Document Type: Article
Times cited : (102)

References (21)
  • 1
    • 84926831168 scopus 로고    scopus 로고
    • Landoldt-Börnstein Tables, edited by O. Madelung, M. Schulz, and H. Weiss, (Springer, Berlin, 1982), Vol. 17a, and references therein.
  • 20
    • 84926831167 scopus 로고    scopus 로고
    • We have tested the effect of different forms of the exchange-correlation functional on the results by performing plane-wave calculations using the Hedin-Lundqvist functional. The changes in the pressure coefficients are less than 0.6% compared with the plane-wave calculations using the Wigner exchange-correlation functional.
  • 21
    • 84926831166 scopus 로고    scopus 로고
    • Specifically, we achieve this by setting the d pseudopotential equal to the usual p potential minus 5e-r2 in atomic units. This very deep potential is needed to counteract the l=2 centrifugal potential and make the radius of the maximum modulus of the wave function of the lowest atomic d state comparable to the same radius for the 2s and 2p states.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.