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- W2102203953 abstract "The density-functional theory with the generalized gradient approximation was performed to investigate the structural properties, phase stability, electronic structure, elastic properties, and optical properties of selected Ca5(PO3)4F (FA), Ca5(PO3)4Cl (ClA) and Ca5(PO3)4Br (BrA). Results of formation enthalpies show that FA is regarded as the most stable one in these apatites. The electronic structures including band structure, density of states and Mulliken analysis have been discussed. The predicted elastic moduli results indicate that the degree of elastic anisotropy is ordered as follows BrA > ClA > FA. By using the Clarke’s model and Cahill’s model, the thermal conductivities and the anisotropy in thermal conductivity have also been analyzed. Optic properties results indicate that the refractive indexes n for FA, ClA and BrA are 1.17, 1.19 and 1.21, respectively." @default.
- W2102203953 created "2016-06-24" @default.
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- W2102203953 date "2015-01-01" @default.
- W2102203953 modified "2023-10-11" @default.
- W2102203953 title "Electronic structure, elastic anisotropy, thermal conductivity and optical properties of calcium apatite Ca5(PO4)3X (X = F, Cl or Br)" @default.
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- W2102203953 doi "https://doi.org/10.1016/j.jallcom.2014.09.022" @default.
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