منابع مشابه
Efficient band gap prediction for solids.
An efficient method for the prediction of fundamental band gaps in solids using density functional theory (DFT) is proposed. Generalizing the Delta self-consistent-field (ΔSCF) method to infinite solids, the Δ-sol method is based on total-energy differences and derived from dielectric screening properties of electrons. Using local and semilocal exchange-correlation functionals (local density an...
متن کاملResolution of the Band Gap Prediction Problem for Materials Design.
An important property with any new material is the band gap. Standard density functional theory methods grossly underestimate band gaps. This is known as the band gap problem. Here, we show that the hybrid B3PW91 density functional returns band gaps with a mean absolute deviation (MAD) from experiment of 0.22 eV over 64 insulators with gaps spanning a factor of 500 from 0.014 to 7 eV. The MAD i...
متن کاملImportance 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...
متن کاملTowards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
The band structures and effective masses of III-V semiconductors InP, InAs, InSb, GaAs, and GaSb are calculated using the GW method, the Heyd, Scuseria, and Ernzerhof hybrid functional, and modified BeckeJohnson combined with the local-density approximation MBJLDA —a local potential optimized for the description of the fundamental band gaps F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 200...
متن کاملAn efficient method of DFT/LDA band-gap correction
It has been shown that the underestimated by DFT/LDA(GGA) band-gap can be efficiently corrected by an averaging procedure of transition energies over a region close to the direct band-gap transition, which we call the ∆(EIG) method (the differences in the Kohn–Sham eigenvalues). For small excitations the averaging appears to be equivalent to the ∆(SCF) approach (differences in the self-consiste...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2010
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.105.196403