دورية أكاديمية
Electronic correlation in nearly free electron metals with beyond-DFT methods
| العنوان: | Electronic correlation in nearly free electron metals with beyond-DFT methods |
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| المؤلفون: | Subhasish Mandal, Kristjan Haule, Karin M. Rabe, David Vanderbilt |
| المصدر: | npj Computational Materials, Vol 8, Iss 1, Pp 1-7 (2022) |
| بيانات النشر: | Nature Portfolio, 2022. |
| سنة النشر: | 2022 |
| المجموعة: | LCC:Materials of engineering and construction. Mechanics of materials LCC:Computer software |
| مصطلحات موضوعية: | Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765 |
| الوصف: | Abstract For more than three decades, nearly free-electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by angle-resolved photoemission (ARPES) experiments. Here, we systematically investigate this using first principles calculations for alkali and alkaline-earth metals using DFT and various beyond-DFT methods such as meta-GGA, G0W0, hybrid functionals (YS-PBE0, B3LYP), and LDA + eDMFT. We find that the static non-local exchange, as partly included in the hybrid functionals, significantly increase the bandwidths even compared to LDA, while the G0W0 bands are only slightly narrower than in LDA. The agreement with the ARPES is best when the local approximation to the self-energy is used in the LDA + eDMFT method. We infer that even moderately correlated systems with partially occupied s orbitals, which were assumed to approximate the uniform electron gas, are very well described in terms of short-range dynamical correlations that are only local to an atom. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2057-3960 |
| Relation: | https://doaj.org/toc/2057-3960 |
| DOI: | 10.1038/s41524-022-00867-8 |
| URL الوصول: | https://doaj.org/article/5f4d207595b946aaa3872871c36b4485 |
| رقم الأكسشن: | edsdoj.5f4d207595b946aaa3872871c36b4485 |
| قاعدة البيانات: | Directory of Open Access Journals |
Find this article in full text from Springer Verlag. 
Full Text Finder | تدمد: | 20573960 |
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| DOI: | 10.1038/s41524-022-00867-8 |