First-principles DFT+U modeling of defect behaviors in anti-ferromagnetic uranium mononitride

Jian Hui Lan, Zi Chen Zhao, Qiong Wu, Yu Liang Zhao, Zhi Fang Chai, Wei Qun Shi

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23 Scopus citations


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 languageEnglish (US)
Article number223516
JournalJournal of Applied Physics
Issue number22
StatePublished - Dec 14 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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