Density functional theory and the band gap problem
نویسندگان
چکیده
منابع مشابه
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlatio...
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The band-gap problem and other systematic failures of approximate exchange-correlation functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to delocalization and localization errors in large and bulk systems. Functionals whose energy is convex for fractional charges such as the local d...
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Iron (II) disulfide (FeS2) is a semiconductor which belongs to the space group 6 3 h T Pa . It has a cubic crystal system (primitive cubic). Iron (II) disulfide is used in Lithium metal sulfide batteries, solar photovoltaics, battery recycling and molding compounds. It has a narrow band gap value of 0.95 eV [1]. Tellurium (Te) is classified as metalloid (p-type semiconductor) and belongs to t...
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P. Rinke, A. Qteish, M. Winkelnkemper, 3 D. Bimberg, J. Neugebauer, and M. Scheffler Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, D-14195 Berlin, Germany Department of Physics, Yarmouk University, 21163-Irbid, Jordan Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstraße 36, D-10623 Berlin, Germany Max-Planck-Institut für Eisenforschung, Department o...
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Enforcing a straight-line condition of the total energy upon removal/addition of fractional electrons on eigen states has been successfully applied to atoms and molecules for calculating ionization potentials and electron affinities, but fails for solids due to the extended nature of the eigen orbitals. Here we have extended the straight-line condition to the removal/addition of fractional elec...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 1986
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.560300314