University of Oulu

Aravindh et al. Structural, magnetic and electronic properties of two dimensional NdN : an ab initio study. RSC Adv., 2019, 61(9), 35917-35923. DOI: https://doi.org/10.1039/c9ra07429e

Structural, magnetic and electronic properties of two dimensional NdN : an ab initio study

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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:

Abstract

The 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.

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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/