期刊
PHYSICAL REVIEW LETTERS
卷 86, 期 13, 页码 2834-2837出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.86.2834
关键词
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The atomic geometry and electronic structure around a neutral substitutional Al impurity in silica is investigated using either the unrestricted Hartree-Fock (UHF) approximation, or Beckes three-parameter hybrid functional (B3LYP). It is found that the B3LYP functional fails to describe the structural distortions around the Al impurity, while the UHF results are consistent with experimental information. We argue that the failure of the B3LYP functional is caused by the incomplete self-interaction cancellation usually present in density functional theories.
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