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The B3LYP hybrid density functional study on solids |
| CHEN Zhao-ying, YANG Jin-long |
| Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China |
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Abstract The B3LYP hybrid density functional method, which is very successful in the study of thermochemistry of atoms and molecules, has been applied to some periodic systems recently. The applications to solids and surfaces show that the B3LYP hybrid functional reproduces the experimental energy gaps and magnetic moments for a variety of materials.
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Issue Date: 05 September 2006
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