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В. Л. Карбівський, А. П. Сорока, В. Х. Касіяненко
«Діелектричні властивості апатитів кальцію і кадмію, розраховані з перших принципів. »
409–418 (2011)

PACS numbers: 71.15.Mb, 77.22.Ch, 77.22.Ej, 77.84.-s, 78.20.Ci, 82.75.-z, 87.85.Qr

Polarizations, dielectric tensors, frequency-dependent dielectric-tensor components, Born effective charges for apatites Me10(РO4)6Х2, where Me???Са or Сd and Х???F, OH, Cl or Br, are calculated, basing on the state-of-the-art density-functional perturbation theory (DFPT) and using pseudopotential approach with plane waves as a basis set. Degree of deviation of dielectric tensors from isotropic ones is analysed.

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