支撑材料：高压下氟化钙的单离子性和多晶型
Supporting Material for: Superionicity and Polymorphism in Calcium Fluoride at High Pressure
摘要：
在这份补充文件中，我们解释了我们的从头计算密度泛函理论计算和晶体结构的压力下进行的CaF 2搜索的细节。我们还计算了立方萤石相Frenkel对缺陷的形成能与P的关系，以及预测的高温单斜P2_1/c相的振动声子谱和结构数据。压缩SrF 2和BaF 2的计算焓能量。
英文摘要：
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 P2_1/c phase. Calculated enthalpy energies in compressed SrF2 and BaF2 are also presented.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
