GW quasiparticle bandgaps of anatase TiO2 starting from DFT + U.
We investigate the quasiparticle band structure of anatase TiO(2), a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations including Hubbard U corrections. Using a simple iterative pr...
| Autori principali: | , |
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| Natura: | Journal article |
| Lingua: | English |
| Pubblicazione: |
2012
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