First principles investigations of electronic, magnetic and bonding peculiarities of uranium nitride-fluoride UNF
Language
en
Article de revue
This item was published in
Zeitschrift fur Naturforschung B. 2017, vol. 72, n° 10, p. 725-730
Verlag der Zeitschrift Fuer Naturforschung
English Abstract
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical ...Read more >
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such specificities versus the oxide are related with the mixed anionic sublattices 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 graphs. Particularly the ionocovalent chemical picture shows, based on overlap population analyses, stronger U-N bonding versus N-F and d(U-N) < d(U-F) distances. Based on LDA+U calculations the ground state magnetic structure is insulating antiferromagnet with 2 Bohr Magnetons magnetization per magnetic subcell and ~2 eV band gap.Read less <
English Keywords
bonding
DFT
magnetism
uranium compounds
Origin
Hal imported