Особенности электронной структуры фосфатных и ванадатных апатитов кальция и кадмия

Abstract

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 com- pounds 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 re- sults with the experimental data is performed.