Supercell Calculations in the Reduced Hartree–Fock Model for Crystals with Local Defects
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چکیده
منابع مشابه
Title: Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon
Rights: © 1998 American Physical Society (APS). This is the accepted version of the following article: Puska, M. J. & Pöykkö, S. & Pesola, M. & Nieminen, Risto M. 1998. Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon. Physical Review B. Volume 58, Issue 3. 1318-1325. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.58.1318, which has been publishe...
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متن کاملConvergence of supercell calculations for point defects in semiconductors: Vacancy in silicon
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This article is concerned with the derivation and the mathematical study of a new mean-field model for the description of interacting electrons in crystals with local defects. We work with a reduced Hartree-Fock model, obtained from the usual Hartree-Fock model by neglecting the exchange term. First, we recall the definition of the self-consistent Fermi sea of the perfect crystal, which is obta...
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ژورنال
عنوان ژورنال: Applied Mathematics Research eXpress
سال: 2016
ISSN: 1687-1200,1687-1197
DOI: 10.1093/amrx/abw010