期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3447387
关键词
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资金
- Norwegian Research Council [179568/V30]
The computational scheme for the evaluation of the second-order electric susceptibility tensor in periodic systems, recently implemented in the CRYSTAL code within the coupled perturbed Hartree-Fock (HF) scheme, has been extended to local-density, gradient-corrected, and hybrid density functionals (coupled-perturbed Kohn-Sham) and applied to a set of cubic and hexagonal semiconductors. The method is based on the use of local basis sets and analytical calculation of derivatives. The high-frequency dielectric tensor (epsilon(infinity)) and second-harmonic generation susceptibility (d) have been calculated with hybrid functionals (PBE0 and B3LYP) and the HF approximation. Results are compared with the values of (epsilon(infinity)) and d obtained from previous plane-wave local density approximation or generalized gradient approximation calculations and from experiment. The agreement is in general good, although comparison with experiment is affected by a certain degree of uncertainty implicit in the experimental techniques. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3447387]
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