Aravindh S Assa, Roqan Iman S
King Abdullah University of Science and Technology (KAUST), Division of Physical Sciences and Engineering Saudi Arabia
RSC Adv. 2019 Nov 4;9(61):35917-35923. doi: 10.1039/c9ra07429e. eCollection 2019 Oct 31.
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.
