Structural, electronic and thermodynamic properties of britholites Ca_{10鈭?span style='font-style: italic'>x}La_x(PO₄)_{6鈭?span style='font-style: italic'>x}(SiO₄)_xF₂ (0 鈮?#xa0;x 鈮?#xa0;6): Experiment and theory

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• 作者：H. Njema ; M. Debbichi ; K. Boughzala ; M. Said ; K. Bouzouita
• 关键词：Ceramics ; Chemical synthesis ; X-ray diffraction ; Inorganic compounds ; Crystal structure
• 刊名：Materials Research Bulletin
• 出版年：March, 2014
• 年：2014
• 卷：51
• 期：Complete
• 页码：210-216
• 全文大小：1950 K

文摘

The apatite-type compounds Ca_10鈭?em>xLa_x(PO₄)_6鈭?em>x(SiO₄)_xF₂ with 0 鈮?#xA0;x 鈮?#xA0;6 were prepared using a high temperature solid state reaction and were characterized by X-ray diffraction. The crystal structure, chemical bonding, electronic structure and formation energy of all relaxed structures were analyzed by density functional theory (DFT). The calculated results show that the predicted geometry can well reproduce the structural parameters. The incorporation of La³⁺ into the fluorapatite (FA) structure induced especially at the level of the S(2) sites a certain disorder which is responsible for the weakening in the stability with x. Excellent agreement were obtained between the calculated and experimental results. Moreover, the band structure indicates that despite the reduction of the band gap with x content all materials remain insulating.