Electronic structure of minerals: The apatite group as a relevant example.

Louis-Achille, V; De Windt, L; Defranceschi, M. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 77: (6) 991-1006 MAY 5

First principle methods for calculation of the electronic structure of minerals is presently an emerging area of computation. In this article, a cluster approach compared with periodic boundary condition calculations based on local density approximation calculations is proposed for calculating the electronic structure of a mineral group. Validation of the approach is performed using two test cases: the fluoroapatite Ca-10(PO4)(6)F-2 and the neodymium britholite Ca9Nd(PO4)(5)(SiO4)F-2. Calculations of the electronic structure for both infinite crystals and clusters were performed using Kohn and Sham density functional theory in the local approximation. The deformation density map and density of states are computed for both solids, and Mulliken analysis is performed for clusters.