Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation

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Oxidation and magnetic states of chalcopyrite CuFeS2: a first principles calculation

The ground state band structure, magnetic moments, charges and population numbers of electronic shells of Cu and Fe atoms have been calculated for chalcopyrite CuFeS2 using density functional theory. The comparison between our calculation results and experimental data (X ray photoemission, X ray abs...

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Bibliographic Details
Main Authors:	Klekovkina, V., Gainov, R., Vagizov, F., Dooglav, A., Golovanevskiy, Vladimir, Pen'kov, I.
Format:	Journal Article
Published:	M A I K Nauka - Interperiodica 2014
Online Access:	http://hdl.handle.net/20.500.11937/26583

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