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В. Л. Карбовский, А. П. Сорока, В. Х. Касияненко, В. А. Зуев
«Атомная структура апатитов кальция и кадмия, рассчитанная из первых принципов»
039–056 (2013)

PACS numbers: 61.46.Hk, 61.50.Lt, 61.66.Fn, 71.15.Ap, 71.15.Mb, 71.15.Nc, 87.85.Qr

The bond lengths of calcium fluoroapatite are calculated using the three methods within the scope of the density functional theory (full-potential LAPW, pseudopotential with plane-wave basis sets and PAW methods) and with different exchange-correlation potentials (within the local density approximation and generalized gradient corrections). The tendencies of deviations from experimental data are analysed in details. The atomic structures of Ме10(PO4)6X2 phosphate apatites, where Ме???Са, Сd and X???F, ОН, Cl, Br, are calculated. The Ме(2)–Х bond length is proved to increase with an increase of X-ion electronegativity for Ме10(PO4)6X2 apatites, where Ме???Са, Сd and X???F, ОН, Cl. The О(1)–О(1) interaction for Ме10(PO4)6X2 apatites, where Ме???Са, Сd and X???F, ОН, Cl, Br, is ascertained to mainly contribute to interaction between tetrahedral complexes.