THE PROBLEM OF THE BAND GAP IN LDA CALCULATIONS

I. N. Yakovkin and P. A. Dowben
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I. N. Yakovkin: Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine
P. A. Dowben: Department of Physics and Center for Materials Research and Analysis, University of Nebraska at Lincoln, Lincoln, NE 68588, USA

Surface Review and Letters (SRL), 2007, vol. 14, issue 03, 481-487

Abstract: In calculating band structure, the local density approximation and density functional theory are widely popular and do reproduce a lot of the basic physics. Regrettably, without some fine tuning, the local density approximation and density functional theory do not generally get the details of the experimental band structure correct, in particular the band gap in semiconductors and insulators is generally found to be too small when compared with experiment. For experimentalists using commercial packages to calculate the electronic structure of materials, some caution is indicated, as some long-standing problems exist with the local density approximation and density functional theory.

Keywords: Exchange–correlation; LDA; DFT; GGA (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1142/S0218625X07009499

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