Comments on "Efficient Band Gap Prediction for Solids" [Phys. Rev. Lett. 105, 196403 (2010)]

Details Comments on "Efficient Band Gap Prediction for Solids" [Phys. Rev. Lett. 105, 196403 (2010)] Comments on "Efficient Band Gap Prediction for Solids" [Phys. Rev. Lett. 105, 196403 (2010)]

2010-12-14

arxiv.org/abs/1012.3187v1

Physics

Condensed Matter

Materials Science

7 Pages, 2 Tables

Scientific paper

An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band gaps of semiconductors [Phys. Rev. Lett. 105, 196403 (2010)]. LDA is portrayed as failing to describe the band gap of semiconductors. In light of the content of the literature, this characterization is misleading. These comments are intended to note some of these previous results and to provide an assessment of LDA capability that is drastically different from that of failure to describe or to predict the band gaps of several semiconductors. This true capability is apparent when the required system of equations of DFT (or LDA) is solved self-consistently as done in the Bagayoko, Zhao, and Williams (BZW) method

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