Phonon Spectrum MeF2 (Me = Ca, Sr, Ba, Pb) Cubic and Ortho Phase: ab initio Calculation

Abstract
Сrystal structure and phonon spectrum of MeF₂ crystals (Me = Ca, Sr, Ba, Pb) in both cubic and orthorhombic phases have been investigated. The investigation have been done within the framework of the MO LCAO approach, using hybrid DFT functionals that take into account the contribution of nonlocal exchange in the Hartree – Fock formalism. The frequencies and types of IR and Raman modes are determined. Calculations were carried out in the program CRYSTAL14, designed to simulate periodic structures within the MO LCAO approach.

Keywords
phonon spectra, ab initio calculations, hydrostatic pressure
Acknowledgements
This study was supported by the Ministry of Education and Science of the Russian Federation (project no. 3.9534.2017/8.9). Supercomputer “Uran” of IMM UB RAS was used in the calculations
УДК 538.911; 538.913

Phonon Spectrum MeF2 (Me = Ca, Sr, Ba, Pb) Cubic and Ortho Phase:ab initio Calculation