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А. П. Сорока, В. Х. Касияненко, В. Л. Карбовский
«Особенности электронной структуры фосфатных и ванадатных апатитов кальция и кадмия»
135–146 (2015)

PACS numbers: 71.15.Ap, 71.15.Mb, 71.20.Ps, 78.70.En, 82.80.Pv, 87.64.Aa, 87.85.Qr

The electronic structures of Me10(ZO4)6X2 compounds, where Me???Ca or Cd, Z???P or V, and X???F, Cl, OH are investigated using the full-potential APW???lo method. The transitions from phosphate apatites to vanadate ones is found to be accompanied by an increase of energies of the O2s states by about 1–2 eV. Strong correlation between V3d–O2p electrons in apatites in the form of Me10(VO4)6X2, where Me???Ca or Cd, and X???F, Cl, OH is revealed. For compounds Ca10(PO4)6F2, Ca10(PO4)6(OH)2, Ca10(VO4)6F2, Ca10(VO4)6(OH)2, X-ray emission spectra are simulated, and the comparative analysis of obtained results with the experimental data is performed.

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