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Electronic structure of minerals: The apatite group as a relevant example
Author(s) -
LouisAchille Vanina,
De Windt Laurent,
Defranceschi Mireille
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)77:6<991::aid-qua7>3.0.co;2-z
Subject(s) - fluorapatite , electronic structure , cluster (spacecraft) , density functional theory , group (periodic table) , chemistry , apatite , computation , periodic boundary conditions , local density approximation , molecular physics , atomic physics , computational chemistry , mineralogy , physics , boundary value problem , quantum mechanics , mathematics , computer science , algorithm , organic chemistry , programming language
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 (PO 4 ) 6 F 2 and the neodymium britholite Ca 9 Nd(PO 4 ) 5 (SiO 4 )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. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 991–1006, 2000