Band alignment of semiconductors from density-functional theory and many-body perturbation theory
نویسندگان
چکیده
منابع مشابه
Density functionals from many-body perturbation theory: the band gap for semiconductors and insulators.
Theoretically the Kohn-Sham band gap differs from the exact quasiparticle energy gap by the derivative discontinuity of the exchange-correlation functional. In practice for semiconductors and insulators the band gap calculated within any local or semilocal density approximations underestimates severely the experimental energy gap. On the other hand, calculations with an "exact" exchange potenti...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2014
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.90.155405