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Effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba<sub>5</sub>M<sub>4</sub>O<sub>15</sub>(M = Ta, Nb): a DFT study using HSE06

Ehsan ZahediDepartment of Physical ChemistryMirabbos HojamberdievDepartment of Natural and Mathematic SciencesMaged F. Bekheet10623 Berlin
RSC Advancesjournal2016en
ABI

Аннотация

Density functional theory has been used to investigate crystal structure, effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba<sub>5</sub>M<sub>4</sub>O<sub>15</sub>(M = Ta, Nb) as UV-light-responsive photocatalysts.

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