Phonon Spectrum MeF2 (Me = Ca, Sr, Ba, Pb) Cubic and Ortho Phase: ab initio Calculation
https://doi.org/10.25205/2541-9447-2018-13-4-138-143
Abstract
Сrystal structure and phonon spectrum of Me F2 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.
About the Authors
V. A. Chernyshev
Ural Federal University
Russian Federation
Russian Federation
V. S. Ryumshin
Ural Federal University
Russian Federation
Russian Federation
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Review
For citations:
Chernyshev V.A., Ryumshin V.S. Phonon Spectrum MeF2 (Me = Ca, Sr, Ba, Pb) Cubic and Ortho Phase: ab initio Calculation. SIBERIAN JOURNAL OF PHYSICS. 2018;13(4):138-143. (In Russ.) https://doi.org/10.25205/2541-9447-2018-13-4-138-143
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