Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3

The electronic structure, chemical bonding, geometry, and effects produced by Sr-doping in CaCO3 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 occ...

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Bibliografiska uppgifter
Huvudupphovsman: Stashans, A. (author)
Övriga upphovsmän: Chamba, G. (author), Pinto, H. (author)
Materialtyp: article
Publicerad: 2007
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Länkar:http://dspace.utpl.edu.ec/handle/123456789/19298
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