English, Article edition: THE PROBLEM OF THE BAND GAP IN LDA CALCULATIONS I. N. YAKOVKIN; P. A. DOWBEN

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Physical Description
  • article
Language
  • English

Edition details

Title
  • THE PROBLEM OF THE BAND GAP IN LDA CALCULATIONS
Author
  • I. N. YAKOVKIN
  • P. A. DOWBEN
Physical Description
  • article
Notes
  • 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.
  • Exchangeâcorrelation, LDA, DFT, GGA
  • RePEc:wsi:srlxxx:v:14:y:2007:i:03:p:481-487
Language
  • English
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