Local density calculation of structural and electronic properties for Ca10(PO4)6F2

• Published in: Computational materials science Vol. 10; no. 1-4; pp. 346 - 350
• Main Authors: Louis-Achille, V., De Windt, L., Defranceschi, M.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 01.02.1998; Elsevier Science
• Subjects: Charge density; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Fluoroapatite; Inorganic compounds; Local-density-functional; Other inorganic compounds; Physics; Pseudopotential; Salts; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Charge density; Fluoroapatite; Local-density-functional; Pseudopotential; Electronic structure; Inorganic compounds; Multi-element compounds; Theoretical study; Mulliken population; Lattice parameters; Atomic structure; Calcium fluorides; Local density approximation; Calcium phosphates
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/S0927-0256(97)00137-7

The local-density-functional pseudopotential approach is applied to the calculation of the lattice properties and electronic structure of the fluoroapatite Ca10(PO4)6F2 which is one of the simplest apatites. The calculated lattice parameters agree well with the experiment. Valence charge density and Mulliken population are analysed to understand the nature of the bond between the different atoms.