A DFT study on the correlation between topology and Bader charges: Part IV, on the change of atomic charges in polymorphic transitions – A case study on CaCl 2

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Title
A DFT study on the correlation between topology and Bader charges: Part IV, on the change of atomic charges in polymorphic transitions – A case study on CaCl 2
Authors
Keywords
High pressure polymorphism, Dihalides, DFT calculations, Structural hardness, Charge hardness, Fictive cohesive pressure
Journal
SOLID STATE SCIENCES
Volume 52, Issue -, Pages 126-131
Publisher
Elsevier BV
Online
2015-12-18
DOI
10.1016/j.solidstatesciences.2015.12.008

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