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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 35917-35923 |
| Number of pages | 7 |
| Journal | RSC Advances |
| Volume | 9 |
| Issue number | 61 |
| DOIs | |
| State | Published - Nov 4 2019 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledgements: Authors gratefully acknowledge the supercomputing facility at King Abdullah University of Science and Technology (KAUST) for providing the computational resources to carry out this research work.