Supporting Material for: Superionicity and Polymorphism in Calcium Fluoride at High Pressure

2014/05/23 by Claudio Cazorla, Daniel Errandonea, Cazorla, Claudio +1
Chemistry · Earth and Planetary Sciences · Engineering · Physics and Astronomy · #FOS: Physical sciences #High-pressure geophysics and materials #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci) #Metallurgical Processes and Thermodynamics #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1405.6201

12 pages, 7 figures

arxiv created 2014/05/23 · openalex publication_date 2014/05/23 · arxiv updated 2014/05/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy of Frenkel pair defects in the cubic fluorite phase, and the vibrational phonon spectra and structural data of the predicted high-T monoclinic P2₁/c phase. Calculated enthalpy energies in compressed SrF2 and BaF2 are also presented.

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