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

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), in...

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Bibliographic Details
Published in:RSC advances 2019-11, Vol.9 (61), p.35917-35923
Main Authors: Aravindh, S Assa, Roqan, Iman S
Format: Article
Language:English
Subjects:
Chemistry
Density functional theory
Dopants
Film thickness
Free energy
Heat of formation
Lattice vacancies
Magnetic anisotropy
Magnetic moments
Magnetic properties
Mathematical analysis
Neodymium
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Summary: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 ( ) parameter. We consider different film thicknesses, taking into account the effects of N vacancies ( ) 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 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.
ISSN:2046-2069
2046-2069
DOI:10.1039/c9ra07429e