THE PROBLEM OF THE BAND GAP IN LDA CALCULATIONS

• DOI: 10.1142/s0218625x07009499
• Publication Date: 2007-07-26T20:58:18Z
• Authors: I. N. YAKOVKIN; P. A. DOWBEN

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