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Updated: Dec 31, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Electronic structures of 24-valence-electron full Heusler compounds investigated by density functional and GW
Hung-Wen Lee1, Cheng-Rong Hsing1, Chun-Ming Chang2
1Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan, Republic of China.
Abstract:
The electronic structures of Fe-based and Ru-based full Heusler compounds have been investigated systematically by density functional theory (DFT) with PBE, PBE + U, and HSE06 exchange-correlation (XC) functionals. In order to have a better systematic and quantitative comparison between the results of different approximations, the average deviation of eigenvalues (ADE) between any two electronic band structures were calculated. From quantitative analysis of the ADEs, we have shown that different XC functionals used in the DFT calculations will result in very different and inconsistent electronic band structures. However, the discrepancies are dramatically reduced and get more consistent band structures after the GW calculations. Furthermore, comparing the experimental and calculated Seebeck coefficients and band-gap values of Fe2VAl, it implies that the GW methods including dynamically screened Coulomb interactions are more reliable than DFT with PBE or HSE06 functionals. Conclusively, contrast to the fact that DFT methods give inconsistent band structures when using different XC functionals, the GW methods have better predictive power for the band structures of Fe-based and Ru-based full Heusler compounds.
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