Abstract
The modified LAPW+lo method with Wien2k software package was used to calculate the electronic energy structure of CuFeS2 as a component of chalcopyrite. CuFeS2 was found to be a conductor in the absence of antiferromagnetic ordering. Antiferromagnetic ordering in (001) layers leads to appearance of an energy gap and transforms CuFeS2 into a semiconductor. In the GGA+U approximation, E g ≈ 0.75 eV was achieved for U = 6 eV, which is close to experimental value.
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Original Russian Text Copyright © 2011 by A. A. Lavrentyev, B. V. Gabrelian, P. N. Shkumat, B. B. Kulagin, and I. Ya. Nikiforov
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Translated from Zhurnal Strukturnoi Khimii, Vol. 52, Supplement, pp. S65–S68, 2011.
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Lavrentyev, A.A., Gabrelian, B.V., Shkumat, P.N. et al. The influence of magnetic ordering on the electronic energy structure of CuFeS2 . J Struct Chem 52 (Suppl 1), 61–64 (2011). https://doi.org/10.1134/S0022476611070080
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DOI: https://doi.org/10.1134/S0022476611070080