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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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

id	curtin-20.500.11937-22730
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spelling	curtin-20.500.11937-227302017-09-13T13:56:22Z Importance of dispersion in density functional calculations of cesium chloride and its related halides Zhang, Feiwu Gale, Julian Uberuaga, B. Stanek, C. Marks, Nigel 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 this paper we apply semiempirical methods (density functional theory plus a pairwise dispersion correction) to account for missing van der Waals interactions within cesium chloride. The C6 and R0 dispersion parameters for cesium are established within Grimme's DFT+D2 formalism. Inclusion of the dispersion corrections is found not only to improve the quality of structures in comparison to experiment for all cesium halides, but also leads to the correct prediction of the ground-state phase under ambient conditions. 2013 Journal Article http://hdl.handle.net/20.500.11937/22730 10.1103/PhysRevB.88.054112 American Physical Society fulltext
repository_type	Digital Repository
institution_category	Local University
institution	Curtin University Malaysia
building	Curtin Institutional Repository
collection	Online Access
description	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 this paper we apply semiempirical methods (density functional theory plus a pairwise dispersion correction) to account for missing van der Waals interactions within cesium chloride. The C6 and R0 dispersion parameters for cesium are established within Grimme's DFT+D2 formalism. Inclusion of the dispersion corrections is found not only to improve the quality of structures in comparison to experiment for all cesium halides, but also leads to the correct prediction of the ground-state phase under ambient conditions.
format	Journal Article
author	Zhang, Feiwu Gale, Julian Uberuaga, B. Stanek, C. Marks, Nigel
spellingShingle	Zhang, Feiwu Gale, Julian Uberuaga, B. Stanek, C. Marks, Nigel Importance of dispersion in density functional calculations of cesium chloride and its related halides
author_facet	Zhang, Feiwu Gale, Julian Uberuaga, B. Stanek, C. Marks, Nigel
author_sort	Zhang, Feiwu
title	Importance of dispersion in density functional calculations of cesium chloride and its related halides
title_short	Importance of dispersion in density functional calculations of cesium chloride and its related halides
title_full	Importance of dispersion in density functional calculations of cesium chloride and its related halides
title_fullStr	Importance of dispersion in density functional calculations of cesium chloride and its related halides
title_full_unstemmed	Importance of dispersion in density functional calculations of cesium chloride and its related halides
title_sort	importance of dispersion in density functional calculations of cesium chloride and its related halides
publisher	American Physical Society
publishDate	2013
url	http://hdl.handle.net/20.500.11937/22730
first_indexed	2018-09-06T20:30:02Z
last_indexed	2018-09-06T20:30:02Z
_version_	1610891450438909952

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

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