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Reply to "Comment on 'High-pressure phases of group-II difluorides: Polymorphism and superionicity' "
Joseph R. Nelson, Richard J. Needs, Chris J. Pickard
Cazorla et al. [preceding comment] criticize our recent results on the high-PT phase diagram of CaF2 (Phys. Rev. B 95, 054118 (2017)). According to our analysis, Cazorla et al. hav…
High-pressure CaF2 revisited: a new high-temperature phase and the role of phonons in the search for superionic conductivity
Joseph R. Nelson, Richard J. Needs, C. J. Pickard
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calcu…
High-pressure phases of group II difluorides: polymorphism and superionicity
J. R. Nelson, R. J. Needs, C. J. Pickard
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculatio…