Chemical Review and Letters

Electronic and Magnetic Structure of Monolayer MnAs (111): A case study by DFT

Document Type : Research Article

Authors

Ahmed Abd Al-Sattar Dawood 1
Abbas Hameed Abdul Hussein 2
Karrar R. Al-Shami 3
Bayan Azizi 4
Rusul Thabit 5
Hebaa M. H. 6
Rebaz Obaid kareem 7

1 Department of Anesthesia Techniques, Al-Noor University College, Nineveh, Iraq

2 Ahl Al Bayt University Kerbala Iraq

3 Department of Forensic Sciences, National University of Science and Technology, Dhi Qar, 64001, Iraq

4 Nursing Department, College of Nursing, University of Human Development, Sulaymaniyah, Kurdistan Region of Iraq

5 Medical technical college, Al-Farahidi University, Iraq

6 Al-Zahrawi University College, Karbala, Iraq

7 Physics Department, College of Science, University of Halabja, 46018, Halabja, Iraq

https://doi.org/10.22034/crl.2024.448436.1312
Abstract
We have calculated the electronic and magnetic properties of the monolayer MnAs (111) using a variety of density functional theory (DFT) approaches including PBE-GGA. By cutting the bulk crystalline MnAs in the NiAs-type phase and (111) direction, the properties of this compound have completely changed, and the half-metallic property changes to metallic, and its magnetic properties are increased. The Mn atom has the most effect in creating a stronger magnetic state in the monolayer MnAs (111). In spin up and down, the most electronic states of the Mn atom belong to the valence and the conduction region respectively. The material response to the incident light in the visible light region, as well as the low energy loss in both directions in this region, promises to use it with the lowest range of energy loss in optical applications.

Graphical Abstract

Electronic and Magnetic Structure of Monolayer MnAs (111): A case study by DFT

Keywords

Density Functional Theory
Monolayer
Half-metal
Magnetic properties

Subjects

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Chemical Review and Letters
Volume 7, Issue 3 - Serial Number 3
March and April 2024
Pages 373-379

  • Receive Date 13 March 2024
  • Revise Date 11 May 2024
  • Accept Date 12 May 2024

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