First-principles study of electronic, atomic structures, phonon spectra and dielectric properties of calcium and cadmium apatites

• Published in: Functional Materials
• Date: 2015
• Main Authors: Soroka, A.P., Karbovskiy, V.L., Kasianenko, V.H.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2015
• Subjects: Modeling and simulation
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/119302
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: First-principles study of electronic, atomic structures, phonon spectra and dielectric properties of calcium and cadmium apatites / A.P.Soroka, V.L.Karbovskiy, V.H.Kasianenko // Functional Materials. — 2015. — Т. 22, № 1. — С. 79-92. — Бібліогр.: 18 назв. — англ.

Phonon densities of states, dielectric constants, the Born effective charges, interatomic force constants of stoichiometric apatites Me₁₀(PO₄)₆X₂, where Me = Ca or Cd and X = F, Cl, Br, OH, were calculated in the framework of DFPT with pseudopotential approach and plane wave basis sets. Phonon densi...