期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 32, 期 17, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1361-648X/ab6a30
关键词
density functional theory; GW approximation; Heusler compound; band structure; Seebeck coefficient
资金
- Ministry of Science and Technology, Taiwan [MOST 102-2112-M-001-023-MY3, MOST 105-2112-M-001007-MY3, MOST 107-2112M-259-004]
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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