GW-BSE Calculations of Electronic Band Gap and Optical Spectrum of ZnFe2 O4 : Effect of Cation Distribution and Spin Configuration.,ChemPhysChem

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GW-BSE Calculations of Electronic Band Gap and Optical Spectrum of ZnFe2 O4 : Effect of Cation Distribution and Spin Configuration.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-02-12 , DOI: 10.1002/cphc.201901088
Anna C Ulpe ₁ , Thomas Bredow ₁

Affiliation

The G0W0, evGW0, evGW, and scGW0 approximations to many‐body perturbation theory combined with the Bethe‐Salpeter approach (BSE) are applied to calculate electronic and optical properties of the open‐shell spinel ferrite ZnFe₂O₄. The effect of the various degrees of self‐consistency is assessed by comparison to recent experimental results. Furthermore, the influence of the method for obtaining the ground‐state wavefunction is studied, including the GGA functional PBE with and without an intermediate step using the COHSEX approximation, as well as PBE+U, where we try to minimize the influence of the Hubbard potential U. Best agreement for the optical band gap and the first maxima of the excitation spectrum is obtained with the evGW method based on a PBE+U wavefunction. This method is chosen and converged carefully to yield quantitative results for the optical spectra of four different magnetic structures and cation distributions of ZnFe₂O₄. With the results we provide a possible explanation for inconsistency in experimental results.

中文翻译：

ZnFe2O4电子带隙和光谱的GW-BSE计算：阳离子分布和自旋构型的影响。

将多体摄动理论的G 0 W 0，ev GW 0，ev GW和sc GW 0近似与Bethe-Salpeter方法（BSE）相结合，用于计算开式尖晶石铁氧体ZnFe的电子和光学性质₂ O ₄。通过与最新的实验结果进行比较，可以评估各种程度的自洽效果。此外，研究了获得基态波函数的方法的影响，包括使用和不使用COHSEX近似进行中间步骤的GGA功能PBE以及PBE + U，我们试图将Hubbard势的影响最小化ü。利用基于PBE + U波函数的ev GW方法获得了光学带隙和激发光谱的第一最大值的最佳一致性。选择该方法并仔细地收敛，以得出ZnFe ₂ O ₄的四种不同磁性结构和阳离子分布的光谱的定量结果。结果为我们提供了实验结果不一致的可能解释。

更新日期：2020-02-12

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