Structural, magnetic and electronic properties of two dimensional NdN : an ab initio study
|Author:||Aravindh, S. Assa1,2; Roqan, Iman S.1|
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
|Online Access:||PDF Full Text (PDF, 1 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe202002195942
Royal Society of Chemistry,
|Publish Date:|| 2020-02-19
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.
|Pages:||35917 - 35923|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
114 Physical sciences
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.
This journal is © The Royal Society of Chemistry 2019. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.