Premium
Electronic structure of crystalline uranium nitride: LCAO DFT calculations
Author(s) -
Evarestov R. A.,
Losev M. V.,
Panin A. I.,
Mosyagin N. S.,
Titov A. V.
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743247
Subject(s) - linear combination of atomic orbitals , uranium , core electron , valence electron , atom (system on chip) , atomic physics , covalent bond , electronic band structure , chemistry , electron , crystal (programming language) , core charge , valence (chemistry) , fermi level , electronic structure , nitride , condensed matter physics , materials science , density functional theory , computational chemistry , physics , basis set , computer science , programming language , metallurgy , embedded system , organic chemistry , layer (electronics) , quantum mechanics
The results of the first LCAO DFT calculations of cohesive energy, band structure and charge distribution in uranium nitride (UN) crystal are presented and discussed. The calculations are made with the uranium atom relativistic effective core potentials, including 60, 78 and 81 electrons in the core. It is demonstrated that the chemical bonding in UN crystal has a metallic–covalent nature. Three 5f‐electrons are localized on the U atom and occupy the states near the Fermi level. The metallic nature of the crystal is due to the f‐character of both the valence‐band top and the conduction‐band bottom. The covalent bonds are formed by the interaction of 7s‐ and 6d‐states of the uranium atom with the 2p‐states of the nitrogen atom. It is shown that the inclusion of 5f‐electrons in the atomic core introduces small changes in the calculated cohesive energy of UN crystal and electron charge distribution. However, the inclusion of 5s‐, 5p‐, 5d‐electrons in the valence shell allows the better agreement with the calculated and experimental cohesive‐energy value. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)