NDLI: Electronic structure of crystalline uranium nitride: LCAO DFT calculations

Content Provider	SpringerLink
Author	Évarestov, R. A. Panin, A. I. Losev, M. V.
Copyright Year	2007
Abstract	The results of electronic structure calculations performed for the first time for crystalline uranium nitride and using a LCAO basis are discussed. For calculations we used the density functional method with the PW91 exchange correlation potential and a variety of relativistic core potentials for the uranium atom. The calculated atomization energy of the crystal agrees well with the experimental data and with the results of calculations with the plane wave basis. It is shown that a chemical bond in crystalline uranium nitride is a metal covalent bond. The metal component of the bond is due to the 5f electrons localized on the uranium atom and having energies near the Fermi level and the bottom of the conduction band. The covalent component of the chemical bond results from an overlap between the uranium 6d and 7s valence orbitals and the nitrogen 2p atomic orbitals. Inclusion of the 5f electrons in the core of the uranium atom introduces relatively minor changes in the calculated binding energy and electron density distribution.
Starting Page	S125
Ending Page	S133
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	48
Issue Number	1
e-ISSN	15738779
Language	English
Publisher	Springer US
Publisher Date	2007-01-01
Publisher Place	Boston
Access Restriction	Subscribed
Subject Keyword	crystal structures density functional method LCAO calculations relativistic pseudopotentials uranium nitride Inorganic Chemistry Physical Chemistry Atoms, Molecules, Clusters and Plasmas Atomic and Molecular Structure and Spectra Solid State Physics and Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Inorganic Chemistry Physical and Theoretical Chemistry

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