Importance of dispersion in density functional calculations of cesium chloride and its related halides
The ionic compound cesium chloride adopts a cubic crystal structure bearing the same name. However, ab initio electronic structure calculations based on density functional theory methods using generalized gradient approximation functionals do not predict that cesium chloride adopts this phase. In th...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
American Physical Society
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/22730 |