Open AccessControlling band gap of monolayer MnCl2 with LDA+U
Author(s) -
Widyaningrum Indrasari,
Riser Fahdiran
Publication year - 2019
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 - 10.1088/1742-6596/1402/4/044081
Subject(s) - monolayer , spintronics , condensed matter physics , magnetic moment , band gap , moment (physics) , spin (aerodynamics) , materials science , physics , ferromagnetism , nanotechnology , quantum mechanics , thermodynamics
We performed the noncollinear first-principles calculations to control the band gap of 1T monolayer MnCl 2 using LDA+ U . It was shown that the increase of the band gap is proportional to the increase of the effective Coulomb energy U , as long as the magnetic moments of the atoms do not reduce. The reduction of the magnetic moment leads to the so-called low spin state, in which the magnetic moment is almost half of the magnetic moment of the high spin state. It seems that the monolayer MnCl 2 can be a promising candidate for the spintronics applications.