Substitution of Calcium Ions by Ions of 3$d$-Metals and Mg in the Structure of Apatite

N. A. Kurgan, L. I. Karbіvska, V. L. Karbivskyy

G.V. Kurdyumov Institute for Metal Physics, NAS of Ukraine, 36 Academician Vernadsky Blvd., UA-03142 Kyiv, Ukraine

Received: 11.10.2017. Download: PDF

Changes in the structure of the valence band of calcium apatite because of isomorphous substitutions of calcium ions by 3$d$-metal ions and magnesium are investigated using combination of various spectral methods and quantum-mechanical calculations. The regularities in the formation of the electron-energy structure and the nature of chemical bonds in the series of apatite-like compounds are established. Effects in the evolution of the structure of valence bands and charge states of atoms are determined depending on the type and degree of doping with 3$d$-metals and magnesium. Correlation of the lines’ positions and shape for the calculated and experimental data indicates the preferable introduction of 3$d$-metals into the Ca$_{(2)}$-position of the apatite structure.

Key words: apatite, electronic structure, 3$d$-metals, isomorphic substitution.



PACS: 33.60.+q, 71.20.Ps, 71.55.Ht, 71.70.Ch, 78.70.Dm, 82.80.Pv, 87.64.ks

Citation: N. A. Kurgan, L. I. Karbіvska, and V. L. Karbivskyy, Substitution of Calcium Ions by Ions of 3$d$-Metals and Mg in the Structure of Apatite, Metallofiz. Noveishie Tekhnol., 39, No. 12: 1693—1706 (2017) (in Russian)

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