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...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
American Physical Society
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/18123 |