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

Journal Article · Sat Dec 14 04:00:00 EST 2013 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4846217· OSTI ID:22224082

Lan, Jian-Hui; Zhao, Zi-Chen; Wu, Qiong; Zhao, Yu-Liang; Shi, Wei-Qun ^[1]; Chai, Zhi-Fang ^[1]

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1. Key Laboratory of Nuclear Radiation and Nuclear Energy Technology, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China)

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.

• OSTI ID: 22224082
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 22 Vol. 114; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMIC FORCE MICROSCOPY
CRYSTALS
DENSITY FUNCTIONAL METHOD
EV RANGE
FORMATION HEAT
FRENKEL DEFECTS
INTERSTITIALS
NITROGEN
SIMULATION
SPIN
SPIN ORIENTATION
URANIUM
URANIUM NITRIDES