caa a22 4500 463239784 CHVBK 20180405153309.0 cr unu---uuuuu 170326e20070101xx s 000 0 eng 10.1007/s10947-007-0155-0 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0155-0 Electronic structure of crystalline uranium nitride: LCAO DFT calculations [Elektronische Daten] [R. Évarestov, A. Panin, M. Losev] 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. Springer Science+Business Media, Inc., 2007 crystal structures nationallicence density functional method nationallicence LCAO calculations nationallicence relativistic pseudopotentials uranium nitride nationallicence Évarestov R. St. Petersburg State University, Russia aut Panin A. St. Petersburg State University, Russia aut Losev M. St. Petersburg State University, Russia aut Journal of Structural Chemistry Springer US 48(2007-01-01), S125-S133 0022-4766 48<S125 2007 48 10947 https://doi.org/10.1007/s10947-007-0155-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0155-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Évarestov R. St. Petersburg State University, Russia aut NATIONALLICENCE 700 1- Panin A. St. Petersburg State University, Russia aut NATIONALLICENCE 700 1- Losev M. St. Petersburg State University, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48(2007-01-01), S125-S133 0022-4766 48<S125 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer