Influence of LDA+U on band dispersion in monolayer MCl2 (M: Fe, Co)

T.B. Prayitno; E. Budi; R. Fahdiran

doi:10.1088/1742-6596/2019/1/012074

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Influence of LDA+U on band dispersion in monolayer MCl2 (M: Fe, Co)

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T.B. Prayitno, E. Budi, R. Fahdiran

2021 Journal of Physics: Conference Series Vol. 2019 Issue 1 Conference paper Cited by 8 SDG 7

Abstract

We investigated the effect of LDA+U on the band dispersions in 1T monolayer FeCl2 and CoCl2 within the self-consistent noncollinear calculation. As shown in the band dispersed, FeCl2 is metallic while CoCl2 is insulating. When the effective Coulomb energy takes into account, FeCl2 is metallic without band gap while the band gap in CoCl2 increases as the Coulomb energy increases. Thus, the band gap in CoCl2 can be effectively controlled by the Coulomb energy, thus it is feasible for spontaneous development. © 2021 Institute of Physics Publishing. All rights reserved.

Affiliations

Department of Physics, Faculty of Mathematics and Natural Science, Universitas Negeri Jakarta, Kampus A Jl. Rawamangun Muka, Jakarta Timur, 13220, Indonesia

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