Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl

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Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl

In this Brief Report, we use density functional theory to predict the existence of a heretofore unobservedcrystalline compound, BaCl, and additionally predict it to be isostructural with NaCl (rocksalt). Due to the chemistry of Ba, which strongly prefers a 2+ charge state, compounds where Ba nominal...

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Bibliographic Details
Main Authors:	Jiang, C., Stanek, C., Marks, Nigel, Sickafus, K., Uberuaga, B.
Format:	Journal Article
Published:	American Physical Society 2009
Online Access:	http://hdl.handle.net/20.500.11937/18123

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