title: The possible formation of a magnetic FeS2phase in the two-dimensional MoS2matrix.
abstract: The possibility of a FeS2phase formation in the 2D MoS2structure was investigated by an ab initio DFT approach. Various concentrations of FeS2in MoS2have been analyzed, and it is shown that the energy favorable structures of the Mo1-xFexS2composition are in-plane hybrid phases, FeS2and MoS2domains. After increasing the Fe/Mo concentration ratio up to 0.68, a complete transformation of the whole structure is predicted. We have found that the introduction of only a small amount of Fe atoms leads to a change in the electronic and magnetic properties of the film. An increase of the FeS2nucleus size leads to the nearly monotonous increase of the magnetic moment governed by the exponential law.
authors.affiliation: Emanuel Institute of Biochemical Physics, Russian Academy of Science, 4 Kosigin Street, Moscow, 119334, Russian Federation. cherno@sky.chph.ras.ru and Technological Institute for Superhard and Novel Carbon Materials, 7a Centralnaya Street, Troitsk, Moscow, 142190, Russian Federation and Moscow Institute of Physics and Technology (State University), 9 Institutskiy per., Dolgoprudny, Moscow Region, 141700, Russian Federation.
authors.forename: L Yu
authors.initials: LY
authors.lastname: Antipina
authors.affiliation: Emanuel Institute of Biochemical Physics, Russian Academy of Science, 4 Kosigin Street, Moscow, 119334, Russian Federation. cherno@sky.chph.ras.ru and Skolkovo Institute of Science and Technology (Skoltech), Skolkovo Innovation Center 143026, 3 Nobel Street, Moscow, Russian Federation.
authors.forename: A G
authors.initials: AG
authors.lastname: Kvashnin
authors.affiliation: Emanuel Institute of Biochemical Physics, Russian Academy of Science, 4 Kosigin Street, Moscow, 119334, Russian Federation. cherno@sky.chph.ras.ru and Technological Institute for Superhard and Novel Carbon Materials, 7a Centralnaya Street, Troitsk, Moscow, 142190, Russian Federation and National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, 119049, Russian Federation.
authors.forename: P B
authors.initials: PB
authors.lastname: Sorokin
authors.affiliation: Emanuel Institute of Biochemical Physics, Russian Academy of Science, 4 Kosigin Street, Moscow, 119334, Russian Federation. cherno@sky.chph.ras.ru.
authors.forename: L A
authors.initials: LA
authors.lastname: Chernozatonskii