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

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.
Authors:
; ; ; ;  [1] ;  [1] ;  [2]
  1. Key Laboratory of Nuclear Radiation and Nuclear Energy Technology, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China)
  2. (China)
Publication Date:
OSTI Identifier:
22224082
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 114; Journal Issue: 22; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; ATOMIC FORCE MICROSCOPY; CRYSTALS; DENSITY FUNCTIONAL METHOD; EV RANGE; FORMATION HEAT; FRENKEL DEFECTS; INTERSTITIALS; NITROGEN; SIMULATION; SPIN; SPIN ORIENTATION; URANIUM; URANIUM NITRIDES