Open AccessInfluence of LDA+U on band dispersion in monolayer MCl2 (M: Fe, Co)
Author(s) -
Widyaningrum Indrasari,
Esmar Budi,
Riser Fahdiran
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2019/1/012074
Subject(s) - monolayer , band gap , coulomb , dispersion (optics) , electronic band structure , metal , condensed matter physics , semimetal , dispersion relation , materials science , chemistry , physics , nanotechnology , optics , quantum mechanics , metallurgy , electron
We investigated the effect of LDA+ U on the band dispersions in 1T monolayer FeCl 2 and CoCl 2 within the self-consistent noncollinear calculation. As shown in the band dispersed, FeCl 2 is metallic while CoCl 2 is insulating. When the effective Coulomb energy takes into account, FeCl 2 is metallic without band gap while the band gap in CoCl 2 increases as the Coulomb energy increases. Thus, the band gap in CoCl 2 can be effectively controlled by the Coulomb energy, thus it is feasible for spontaneous development.