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Volumn 39, Issue 3, 1989, Pages 1871-1883

Band lineups and deformation potentials in the model-solid theory

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[No Author keywords available]

Indexed keywords


EID: 33750668607     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.39.1871     Document Type: Article
Times cited : (2123)

References (81)
  • 4
    • 84926836607 scopus 로고    scopus 로고
    • See the discussion in Ref. 2.
  • 8
    • 84926814584 scopus 로고    scopus 로고
    • C. G. Van de Walle, Ph.D. dissertation, Stanford University, 1986.
  • 27
    • 84926836606 scopus 로고    scopus 로고
    • Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Techology (Springer, New York, 1982), Group III, Vol. 17a-b.
  • 33
  • 36
    • 84926814583 scopus 로고    scopus 로고
    • Although the absolute position of conduction bands suffers from large errors, changes in the bands such as those induced by uniaxial or hydrostatic pressure are still reliably predicted. This feature will be used in calculating conduction-band deformation potentials.
  • 37
    • 84926858415 scopus 로고    scopus 로고
    • Recent quasiparticle-energy calculations confirm this assessment;
  • 40
    • 84926814582 scopus 로고    scopus 로고
    • The electrostatic potential is, of course, only one part of the total potential in the solid; one also has to include the exchange and correlation potential. Since the latter is not linear in the charge density, it cannot be obtained from a superposition of atoms. However, this term is well defined in a bulk calculation for the solid, since it is short range in nature (it is the long-range terms which cause the arbitrariness in the electrostatic potential). It can therefore be taken directly from the bulk calculation, and only the electrostatic part of the potential should be obtained from the ``model solid.'' When strain is present, the exchange and correlation potential can be obtained from the value for the unstrained material, using the property that it is roughly proportional to ρ1/3. It can therefore to a good approximation be considered to vary as Ω-1/3.
  • 41
    • 84926858414 scopus 로고    scopus 로고
    • Atomic configurations are listed in Ref. 2, and were obtained from tight-binding calculations by D. J. Chadi (private communication). The sensitivity of the model-solid values to the choice of configuration was discussed in Ref. 2.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.