Abstract
A series of point defects in uranium mononitride (UN) have been studied by first-principles DFT+U calculations. The influence of intrinsic defects on the properties of UN was explored by considering the anti-ferromagnetic (AFM) order along the [001] direction. Our results show that all the point defects lead to obvious volume swelling of UN crystal. Energetically, the interstitial nitrogen defect is the most favorable one among single-point defects in UN crystal with the formation energy of 4.539 eV, while the N-Frenkel pair becomes the most preferable one among double-point defects. The AFM order induces obvious electron spin polarization of uranium towards neighboring uranium atoms with opposite spin orientations in UN crystal.
Original language | English (US) |
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Article number | 223516 |
Journal | Journal of Applied Physics |
Volume | 114 |
Issue number | 22 |
DOIs | |
State | Published - Dec 14 2013 |
ASJC Scopus subject areas
- Physics and Astronomy(all)