The B3LYP hybrid density functional study on solids

被引：0
|
作者：
Chen Z.-Y. [1 ]
Yang J.-L. [1 ]
机构：
[1] Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei
来源：
Frontiers of Physics in China | 2006年 / 1卷 / 3期
关键词：
B3LYP; Solid; Surface;
D O I：
10.1007/s11467-006-0026-8
中图分类号：
学科分类号：
摘要：
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. © Higher Education Press and Springer-Verlag 2006.
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页码：339 / 343
页数：4
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