Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
We compare the accuracy of conventional semilocal density functional theory (DFT), the DFT+U method, and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for structural parameters, redox reaction energies, and formation energies of transition metal compounds. Conventional DFT functionals signif...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2011
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| Online Access: | http://hdl.handle.net/1721.1/60988 https://orcid.org/0000-0002-5571-0814 |