ChemInform Abstract: Electronic Structure,Elastic Anisotropy,Thermal Conductivity and Optical Properties of Calcium Apatite Ca5(PO4)3X (X: F,Cl or Br). |
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| Authors: | Cheng-Xiu Li Yong-Hua Duan Wen-Cheng Hu |
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| Affiliation: | Sch. Mater. Sci. Eng., Kunming Univ. Sci. Technol., Kunming, Yunnan 650093, Peop. Rep. China |
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| Abstract: | The structural properties, phase stability, electronic structure, elastic properties, and optical properties of Ca5(PO3)4F (FA), Ca5(PO3)4Cl (ClA) and Ca5(PO3)4Br (BrA) are studied by DFT calculations with the generalized gradient approximation. |
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| Keywords: | theory of the condensed state calcium, Ca phosphorus, P halogens mechanical properties, thermal properties |
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