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

被引：21

作者：

Evarestov, Robert ^{[1
]}

Bandura, Andrei ^{[1
]}

Blokhin, Eugeny ^{[1
]}

机构：

[1] St Petersburg State Univ, Dept Quantum Chem, St Petersburg 198504, Russia

来源：

ACTA MATERIALIA | 2009年 / 57卷 / 02期

基金：

俄罗斯基础研究基金会;

关键词：

Hybrid HF-DFT calculations; Relativistic effects; Magnetic structure; Surface energy; ELECTRONIC-PROPERTIES; URANIUM-DIOXIDE; OXIDE; UF6; THERMOCHEMISTRY; 1ST-PRINCIPLES; ADSORPTION; ZIRCONIA; EXCHANGE; ENERGY;

D O I：

10.1016/j.actamat.2008.10.007

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The study of the bulk and surface properties of cubic (fluorite structure) HfO2 and UO2 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 UO2 differ from those found for other metal oxides with the closed-shell configuration of d-electrons. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：600 / 606

页数：7

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