Band-gap Correction Using Core-corrected Generalized Density Functional Theory and Computational Study of Optical Properties of Rare-earth Calcium Oxyborate Crystal GdCa4O(BO3)3
碩士 === 淡江大學 === 物理學系 === 90 === Electronic and band structure calculations of various semiconductors, insulators, oxides and molecules are performed. We have slightly modified a version of so-called Generalized DFT (GDFT) method to correct the band gap, i.e. to evaluate the scissors corre...
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| Format: | Others |
| Language: | en_US |
| Published: |
2002
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| Online Access: | http://ndltd.ncl.edu.tw/handle/75271415615181065594 |