Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures
作者： Hyewon Lee , S.W. Cheong , Bog G. Kim
DOI: 10.1016/J.JSSC.2015.04.022
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摘要: Abstract We have studied the properties of SnO6 octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict correct band gap materials, we used B3LYP hybrid functional, results were compared those obtained local approximation generalized gradient data. The been conducted for orthorhombic ground state containing perovskites. also expended functional calculation ASnO3/A׳SnO3 system cation orderings. propose an empirical relationship between tolerance factor oxide materials based on first principles calculation.
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