Confluence of structural distortion and A -site composition in the band gaps of perovskite niobate and tantalate photocatalysts
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DOI: 10.1103/physrevb.100.045202
Abstract: The effects of structural distortion and $A$-site composition on the band gaps and band-edge orbitals of perovskite niobate and tantalate photocatalysts are explored using density-functional theory and crystal-field theory. When filled $d$ orbitals are introduced… read more here.
Keywords: distortion site; site; structural distortion; band ... See more keywords