期刊
SURFACE REVIEW AND LETTERS
卷 14, 期 3, 页码 481-487出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0218625X07009499
关键词
exchange-correlation; LDA; DFT; GGA
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.
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