Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods
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DOI: 10.3389/fchem.2019.00047
Abstract: To understand, and thereby rationally optimize photoactive interfaces, it is of great importance to elucidate the electronic structures and band alignments of these interfaces. For the first-principles investigation of these properties, conventional density functional theory… read more here.
Keywords: density functional; hybrid functional; consistent hybrid; self consistent ... See more keywords