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Deriving the energy–volume equation of state within DFT for CsCaH 3 and Cs 2 CaH 4 has allowed predicting significant changes within the ionic behavior of hydrogen. In Cs 2 CaH 4 , apical H1 and equatorial H2 are found as less and more ionic respectively as compared to the perovskite hydride. This leads to a larger overall binding both from energy differences...
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