First-principles study of electronic, atomic structures, phonon spectra and dielectric properties of calcium and cadmium apatites
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...
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| Date: | 2015 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
НТК «Інститут монокристалів» НАН України
2015
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| Series: | Functional Materials |
| Subjects: | |
| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/119302 |
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| 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. |