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Updated: Jul 13, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3
Arvids Stashans1, Gaston Chamba, Henry Pinto
1Grupo de Física de Cristales, Escuela de Electrónica y Telecomunicaciones, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador. arvids@utpl.edu.ec
Abstract:
The electronic structure, chemical bonding, geometry, and effects produced by Sr-doping in CaCO(3) have been studied on the basis of density-functional theory using the VASP simulation package and molecular-orbital theory utilizing the CLUSTERD computer code. Two calcium carbonate structures which occur naturally in anhydrous crystalline forms, calcite and aragonite, were considered in the present investigation. The obtained diagrams of density of states show similar patterns for both materials. The spatial structures are computed and analyzed in comparison to the available experimental data. The electronic properties and atomic displacements because of the trace element Sr-incorporation are discussed in a comparative manner for the two crystalline structures.
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