Structural, magnetic and electronic properties of two dimensional NdN : an ab initio study |
|
Author: | Aravindh, S. Assa1,2; Roqan, Iman S.1 |
Organizations: |
1King Abdullah University of Science and Technology (KAUST), Division of Physical Sciences and Engineering, Saudi Arabia 2Nano and Molecular Systems Research Unit (NANOMO),University of Oulu, FIN-90014, Finland |
Format: | article |
Version: | published version |
Access: | open |
Online Access: | PDF Full Text (PDF, 1 MB) |
Persistent link: | http://urn.fi/urn:nbn:fi-fe202002195942 |
Language: | English |
Published: |
Royal Society of Chemistry,
2019
|
Publish Date: | 2020-02-19 |
Description: |
AbstractThe peculiar magnetic properties of rare earth nitrides (RENs) make them suitable for a wide range of applications. Here, we report on a density functional theory (DFT) study of an interesting member of the family, two-dimensional (2D) NdN film, using the generalized gradient approximation (GGA), including the Hubbard (U) parameter. We consider different film thicknesses, taking into account the effects of N vacancies (VN) and dopants (C and O). Formation energy values show that, even though N vacancy is the predominant defect, C and O dopants are also probable impurities in these films. Individual Nd and N magnetic moments oscillate in the presence of VN and dopants owing to the induced lattice distortions. The density of states calculations show that the 2D NdN film has a semi-metallic nature, while the f orbitals are separated into fully filled and empty bands. A magnetic anisotropy energy of ∼50 μeV is obtained, and the easy axis aligns along the film orientation as the film thickness increases, revealing that such films are ideal candidates for spintronic applications. see all
|
Series: |
RSC advances |
ISSN: | 2046-2069 |
ISSN-E: | 2046-2069 |
ISSN-L: | 2046-2069 |
Volume: | 9 |
Issue: | 61 |
Pages: | 35917 - 35923 |
DOI: | 10.1039/c9ra07429e |
OADOI: | https://oadoi.org/10.1039/c9ra07429e |
Type of Publication: |
A1 Journal article – refereed |
Field of Science: |
114 Physical sciences 221 Nanotechnology |
Subjects: | |
Funding: |
Authors gratefully acknowledge the supercomputing facility a tKing Abdullah University of Science and Technology (KAUST) for providing the computational resources to carry out this research work. |
Copyright information: |
This journal is © The Royal Society of Chemistry 2019. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
https://creativecommons.org/licenses/by/3.0/ |