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首页> 外文期刊>Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological >4f Fine-Structure Levels as the Dominant Error in the Electronic Structures of Binary Lanthanide Oxides
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4f Fine-Structure Levels as the Dominant Error in the Electronic Structures of Binary Lanthanide Oxides

机译：4f精细结构能级是二元镧系氧化物电子结构中的主要误差

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摘要

The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln(2)O(3), Ln = La... Lu) were calculated by a two way crossover search for the U parameters for DFT + U calculations. The original 4f-shell potential perturbation in the linear response method were reformulated within the constraint volume of the given solids. The band structures were also calculated. This method yields nearly constant optical transition gaps between Ln-5d and O-2p orbitals, with magnitudes of 5.3 to 5.5 eV. This result verifies that the error in the band structure calculations for Ln(2)O(3) is dominated by the inaccuracies in the predicted 4f levels in the 2p-5d transition gaps, which strongly and non-linearly depend on the on-site Hubbard U. The relationship between the 4f occupancies and Hubbard U is non-monotonic and is entirely different from that for materials with 3d or 4d orbitals, such as transition metal oxides. This new linear response DFT + U method can provide a simpler understanding of the electronic structure of Ln(2)O(3) and enables a quick examination of the electronic structures of lanthanide solids before hybrid functional or GW calculations. (C) 2015 Wiley Periodicals, Inc.
机译：通过双向交叉搜索计算镧系倍半氧化物2p和5d轨道之间的本征光学跃迁间隙中的基态4f精细结构能级（Ln（2）O（3），Ln = La ... Lu）用于DFT + U计算的U参数。线性响应方法中的原始4f壳势扰动在给定固体的约束体积内重新设定。还计算了能带结构。该方法在Ln-5d和O-2p轨道之间产生几乎恒定的光学跃迁间隙，幅度为5.3至5.5 eV。该结果验证了Ln（2）O（3）的能带结构计算中的误差主要是由2p-5d过渡间隙中预测的4f能级中的误差所决定的，该误差主要和非线性地取决于现场HubbardU。4f占用率与Hubbard U之间的关系是非单调的，与具有3d或4d轨道的材料（例如过渡金属氧化物）的关系完全不同。这种新的线性响应DFT + U方法可以提供对Ln（2）O（3）的电子结构的更简单理解，并可以在混合功能或GW计算之前快速检查镧系元素固体的电子结构。 （C）2015威利期刊公司

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