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Interband Transitions and Critical Points of Single-Crystal Thoria Compared with Urania
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-08-10 , DOI: 10.1002/pssb.202200238 Christina Dugan 1 , Lu Wang 2 , Kai Zhang 2 , J. Matthew Mann 3 , Martin Kimani 4 , Wai-Ning Mei 5 , P. A. Dowben 6 , James Petrosky 1
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-08-10 , DOI: 10.1002/pssb.202200238 Christina Dugan 1 , Lu Wang 2 , Kai Zhang 2 , J. Matthew Mann 3 , Martin Kimani 4 , Wai-Ning Mei 5 , P. A. Dowben 6 , James Petrosky 1
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The interband transitions of UO2 are validated independently through cathode luminescence. A picture emerges consistent with density functional theory. While theory is generally consistent with experiment, it is evident from the comparison of UO2 and ThO2 that the choice of functional can significantly alter the bandgap and some details of the band structure, in particular at the conduction band minimum. Strictly ab initio predictions of the optical properties of the actinide compounds, based on density functional theory alone, continue to be somewhat elusive.
中文翻译：
单晶氧化钍与铀的带间跃迁和临界点比较
UO 2的带间跃迁通过阴极发光独立验证。一幅与密度泛函理论一致的图出现了。虽然理论与实验基本一致，但从 UO 2和 ThO 2的比较中可以明显看出，功能的选择可以显着改变带隙和能带结构的一些细节，特别是在导带最小值处。仅基于密度泛函理论对锕系化合物的光学性质进行严格的从头算预测，仍然有些难以捉摸。
更新日期：2022-08-10
中文翻译：
单晶氧化钍与铀的带间跃迁和临界点比较
UO 2的带间跃迁通过阴极发光独立验证。一幅与密度泛函理论一致的图出现了。虽然理论与实验基本一致，但从 UO 2和 ThO 2的比较中可以明显看出，功能的选择可以显着改变带隙和能带结构的一些细节，特别是在导带最小值处。仅基于密度泛函理论对锕系化合物的光学性质进行严格的从头算预测，仍然有些难以捉摸。
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