Controlling band gap of monolayer MnCl2 with LDA+U

We performed the noncollinear first-principles calculations to control the band gap of 1T monolayer MnCl2 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 red...

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Bibliographic Details
Main Authors: Prayitno, T B, Fahdiran, R
Format: Conference Proceeding
Language:English
Subjects:
Energy gap
First principles
Magnetic moments
Magnetism
Monolayers
Physics
Spintronics
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Summary:We performed the noncollinear first-principles calculations to control the band gap of 1T monolayer MnCl2 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 MnCl2 can be a promising candidate for the spintronics applications.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1402/4/044081