Importance of dispersion in density functional calculations of cesium chloride and its related halides

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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...

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Bibliographic Details
Main Authors:	Zhang, Feiwu, Gale, Julian, Uberuaga, B., Stanek, C., Marks, Nigel
Format:	Journal Article
Published:	American Physical Society 2013
Online Access:	http://hdl.handle.net/20.500.11937/22730

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