Volume 119, Number 5, September 2017
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||14 November 2017|
Magnetic monolayer Li2N: Density Functional Theory calculations
1 Department of Physics, Quaid-i-Azam University - Islamabad 45320, Pakistan
2 Faculty of Physics, University of Duisburg-Essen - Lotharstrasse 1, 47057 Duisburg, Germany
Received: 30 August 2017
Accepted: 12 October 2017
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li2N. It is shown that bulk Li3N is a non-magnetic semiconductor. The non–spin-polarized DFT calculations show that p electrons of N in 2D Li2N form a narrow band at the Fermi energy due to a low coordination number, and the density of states at the Fermi energy () is increased as compared with bulk Li3N. The large shows instability towards magnetism in Stoner's mean-field model. The spin-polarized calculations reveal that 2D Li2N is magnetic without intrinsic or impurity defects. The magnetic moment of in 2D Li2N is mainly contributed by the pz electrons of N, and the band structure shows half-metallic behavior. Dynamic instability in planar Li2N monolayer is observed, but a buckled Li2N monolayer is found to be dynamically stable. The ferromagnetic (FM) and antiferromagnetic (AFM) coupling between the N atoms is also investigated to access the exchange field strength. We found that planar (buckled) 2D Li2N is a ferromagnetic material with Curie temperature Tc of 161 (572) K.
PACS: 73.22.-f – Electronic structure of nanoscale materials and related systems / 61.48.Gh – Structure of graphene / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EPLA, 2017
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