Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures

✍ Scribed by Robert Evarestov; Andrei Bandura; Eugeny Blokhin

• Book ID: 103998682
• Publisher: Elsevier Science
• Year: 2009
• Tongue: English
• Weight: 600 KB
• Volume: 57
• Category: Article
• ISSN: 1359-6454
• DOI: 10.1016/j.actamat.2008.10.007

✦ Synopsis

The study of the bulk and surface properties of cubic (fluorite structure) HfO 2 and UO 2 was performed using the hybrid Hartree-Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core-valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott-Hubbard dielectric UO 2 differ from those found for other metal oxides with the closed-shell configuration of d-electrons.