A first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations

✍ Scribed by R. A. Evarestov; A. V. Bandura; M. V. Losev; E. A. Kotomin; Yu. F. Zhukovskii; D. Bocharov

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 249 KB
• Volume: 29
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21023

✦ Synopsis

Abstract

LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low temperatures. All calculations indicate mixed metallic‐covalent chemical bonding in UN crystal with U5__f__ states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations, we compare the atomic and electronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approaches. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008