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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| Datum: | 2015 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | English |
| Veröffentlicht: |
НТК «Інститут монокристалів» НАН України
2015
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| Schriftenreihe: | Functional Materials |
| Schlagworte: | |
| Online Zugang: | http://dspace.nbuv.gov.ua/handle/123456789/119302 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | 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. |