Theoretical Modelling of the Energy Surface (001) and Topology of CaZrO3 Perovskite
DOI: 10.1080/00150193.2015.1058690
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摘要: … The calculated optical band gaps near the CaO (5.00 eV) and ZrO 2 -terminated (5.22 eV) CaZrO3 (001) surfaces are considerably reduced with respect to the bulk band gap (5.40 eV). …
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