Theoretical Division, Los Alamos National Laboratory, NM 87545, USA.
J Phys Condens Matter. 2013 Jan 16;25(2):025501. doi: 10.1088/0953-8984/25/2/025501. Epub 2012 Nov 26.
A systematic comparison of the structures and electronic and optical properties of U(3)O(8) in the c2mm, P62m, and P21/m structures (the α, β, and γ phases, respectively) is performed using density functional theory + U (PBE + U) and the Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE). The relationship between the semiconducting C2mm phase of U(3)O(8) and the high temperature, metallic P62m phase is explored in more detail. Our calculated results show that the HSE functional gives a better description of the electronic and optical properties when compared with available experimental data for the α and β phases, but neither approach does particularly well for the high pressure γ phase.
采用密度泛函理论+ U（PBE + U）和 Heyde-Scuseria-Ernzerhof 屏蔽杂化泛函（HSE）对 U（3）O（8）的 c2mm、P62m 和 P21/m 结构（分别为α、β和γ相）的结构和电子光学性质进行了系统比较。更详细地研究了 U（3）O（8）的半导体 C2mm 相和高温金属 P62m 相之间的关系。我们的计算结果表明，与α和β相的可用实验数据相比，HSE 函数在描述电子和光学性质方面表现更好，但对于高压γ相，两种方法都表现不佳。
