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

Assa Aravindh Sasikala Devi, Iman S. Roqan

Research output: Contribution to journalArticlepeer-review


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 languageEnglish (US)
Pages (from-to)35917-35923
Number of pages7
JournalRSC Advances
Issue number61
StatePublished - Nov 4 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.


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