| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7961906 | Computational Materials Science | 2012 | 6 Pages |
Abstract
⺠Almost all representative structural features of known UV NLO crystals are studied. ⺠Various XC functionals are used to study the electronic and optical properties. ⺠Hybrid and sX-LDA XC functionals are good at energy band gap prediction. ⺠Scissors-corrected LDA and GGA are good at optical property prediction. ⺠Their combinations can accurately predict optical properties without parameter.
Keywords
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Z.S. Lin, Lei Kang, Tao Zheng, Ran He, He Huang, C.T. Chen,