التفاصيل البيبلوغرافية
| العنوان: |
Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals |
| المؤلفون: |
Cheng Zhang (70708), Pragya Verma (1297149), Jiaxu Wang (87000), Yiwei Liu (1307874), Xiao He (223527), Ying Wang (11406), Donald G. Truhlar (1266384), Zhonghua Liu (148625) |
| سنة النشر: |
2022 |
| مصطلحات موضوعية: |
Biophysics, Biochemistry, Medicine, Genetics, Neuroscience, Physiology, Mental Health, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, widely used method, six widely used, electronic structure calculations, 2003 – 2006, small band gaps, large band gaps, 60 band gaps, experimental lattice constants, 68 lattice constants, performing local functionals, exchange density functionals, database lc68 ), best performance among, band gaps, lattice constants, local functionals, exchange functionals, functionals underestimate, state properties, squared error |
| الوصف: |
Kohn–Sham density functional theory is the most widely used method for electronic structure calculations of solid-state systems. The screened-exchange functionals developed following the influential work of Scuseria and co-workers in 2003–2006 have significantly improved the accuracy of the predictions of solid-state properties. This work assesses six screened-exchange density functionals for the prediction of 60 band gaps (database BG60) and 68 lattice constants (database LC68). The band gaps are calculated with both consistently calculated lattice constants and experimental lattice constants. Results for the nonlocal screened-exchange functionals are compared with those for six widely used or recently developed local functionals. The results show that all the screened-exchange functionals have smaller mean absolute errors (MAEs) than any of the local functionals. All the functionals except HLE17 overestimate (on average) the lattice constants, and M06-SX gives the best performance among the compared functionals, with a MAE of 0.051 Å. All the functionals underestimate (on average) the band gaps, and M06-SX outperforms all other functionals, with a MAE of 0.47 eV. M06-SX also has the lowest root-mean-squared error for both LC68 and BG60. For the subdatabases of BG60, M06-SX shows better performance for ionic crystals and systems with large band gaps, while HSE12s gives better results for semiconductors and systems with small band gaps. Overall, M06-SX shows the best performance for solid-state systems, followed by N12-SX and HSE12s. The best-performing local functionals are M06-L, revM06-L, and HLE17 for band gaps and M06-L and revM06-L for lattice constants. We found that M06-SX, revM06-L, and N12-SX not only are well optimized for a broad array of chemical properties but also have very good performance for the databases in this paper, making them well-suited for applications involving heterogeneous chemistry. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Performance_of_Screened-Exchange_Functionals_for_Band_Gaps_and_Lattice_Constants_of_Crystals/21733173 |
| DOI: |
10.1021/acs.jctc.2c00822.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.jctc.2c00822.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.98E9617D |
| قاعدة البيانات: |
BASE |