Superlattice structure Fig xA a layered

3.2. Superlattice structure
Fig. 3. (a) [001] layered ordering of A-site cation in ASnO3/A?SnO3 superlattice. (b) Band structure of BaSnO3/SrSnO3 [001] ordered superlattice of the orthorhombic structure with the B3LYP hybrid functional. (c) [111] rock salt ordering of A-site cation in ASnO3/A?SnO3 superlattice. (d) Band structure of the BaSnO3/SrSnO3 [111] ordered superlattice with an orthorhombic structure using the B3LYP hybrid functional.Figure optionsDownload full-size imageDownload as PowerPoint slide
3.3. Tolerance factor and band gap
Fig. 4. (a) Band gap of [001] cation ordered superlattices as a function of the effective tolerance factor. The red circles ARQ 197 the band gaps of the B3LYP hybrid functional and the black triangles are those of GGA. The effective tolerance factor was calculated from the average value of ASnO3 and A?SnO3. (b) Band gap of [111] cation ordered superlattices as a function of the effective tolerance factor. (c) B3LYP hybrid functional band gap of ASnO3, [001] ordered superlattices, [111] ordered superlattices of ASnO3/A?SnO3 as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. (For interpretation of the references to color in human immunodeficiency virus (HIV) figure legend, the reader is referred to the web version of this article.)Figure optionsDownload full-size imageDownload as PowerPoint slide