| Autor: |
Tan, Hengxin, Li, Yuanchang, Zhang, S. B., Duan, Wenhui |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 7/21/2018, Vol. 20 Issue 27, p18844-18849, 6p |
| Abstrakt: |
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied d states and oxygen. In contrast, including a fraction of the Hartree–Fock exchange can be a better approach for such localized states. Here, we develop Hartree–Fock pseudopotentials to be used alongside DFT for solids. The computational cost is on a par with standard DFT. Calculations for a range of II–VI, III–V and group-IV semiconductors with diverse physical properties show an observably improved band gap for systems containing d-electrons, pointing to a new direction in electronic theory. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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