Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)

Royal Society of Chemistry, Physical Chemistry Chemical Physics, 40(19), p. 27478-27488

Journal article published in 2017 by Nelson Y. Dzade

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Marcasite FeS₂ and its surfaces properties have been investigated by Hubbard-corrected density functional theory (DFT+U) calculations.