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Zeitschrift für Naturforschung B

A Journal of Chemical Sciences

IMPACT FACTOR 2018: 0.961

CiteScore 2018: 0.91

SCImago Journal Rank (SJR) 2018: 0.263
Source Normalized Impact per Paper (SNIP) 2018: 0.505

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Volume 72, Issue 10


First-principles investigations of the electronic and magnetic structures and the bonding properties of uranium nitride fluoride (UNF)

Samir F. Matar
  • Corresponding author
  • CNRS, University of Bordeaux, ICMCB, 33600 Pessac, France
  • Lebanese German University (LGU), Sahel-Alma, Jounieh P.O. Box 206, Lebanon
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Published Online: 2017-09-22 | DOI: https://doi.org/10.1515/znb-2017-0096


Based on geometry optimization and magnetic structure investigations within density functional theory, a unique uranium nitride fluoride, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. These specificities versus the oxide are related to the mixed anionic substructure and the layered-like tetragonal structure characterized by covalent-like [U2N2]2+ motifs interlayered by ionic-like [F2]2− ones and illustrated herein with electron localization function projections. Particularly, the ionocovalent chemical picture shows, based on overlap population analyses, stronger U–N bonding versus U–F and d(U–N)<d(U–F) distances. Further generalized gradient approximation+U calculations provide the ground state magnetic structure as insulating antiferromagnet with ±2 μB magnetization per magnetic sub-cell and ~2 eV band gap.

Keywords: bonding; DFT; magnetism; uranium compounds


About the article

Received: 2017-05-12

Accepted: 2017-06-13

Published Online: 2017-09-22

Published in Print: 2017-09-26

Citation Information: Zeitschrift für Naturforschung B, Volume 72, Issue 10, Pages 725–730, ISSN (Online) 1865-7117, ISSN (Print) 0932-0776, DOI: https://doi.org/10.1515/znb-2017-0096.

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