We have investigated the structural and electronic properties of oxides of Th, U and Pu using GGA + U method. Structure of these oxides is of cubic nature and they have indirect band gaps of 4.34 eV along M→R (ThO₂), 2.30 eV along Γ→R (UO₂) and 2.27 eV along M→R (PuO₂). The density of states (DOS) of these oxides shows main contribution of 2p orbital in valence band maxima (VBM) of ThO₂ and PuO₂ while in UO₂ 5f orbital contributes mainly in VBM. We also investigated the optical properties of these oxides and found that static dielectric function increases from ThO₂ to PuO₂.

中文翻译：

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ThO ₂，UO ₂和PuO _2的电子和光学性质的从头算

我们已经使用GGA + U方法研究了Th，U和Pu氧化物的结构和电子性质。这些氧化物的结构具有立方性质，它们的间接带隙沿M→R（ThO ₂）为4.34 eV ，沿Γ→R（UO ₂）为2.30 eV，沿M→R（PuO ₂）为2.27 eV 。这些氧化物的态密度（DOS）在ThO ₂和PuO _2的价带最大值（VBM）中显示2p轨道的主要贡献，而在UO _2中， 5f轨道主要在VBM中贡献。我们还研究了这些氧化物的光学性质，发现静态介电功能从ThO ₂升高到PuO ₂。