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.
Translated title of the contributionPhonon Spectrum MeF2 (Me = Ca, Sr, Ba, Pb) Cubic and Ortho Phase: ab initio Calculation
Original languageRussian
Pages (from-to)138-143
Number of pages6
JournalСибирский физический журнал
Volume13
Issue number4
DOIs
Publication statusPublished - 2018

    GRNTI

  • 29.00.00 PHYSICS

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ID: 9087857