Calculation of Band Structures for Perovskite-Type Crystals Using Discrete Variational Xα Method

概要

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Electronic structures of perovskite-type oxides were calculated using the discrete variational Xα method. First, band structures and densities of states (DOS) were calculated for SrTiO_3 and tetragonal BaTiO_3. The calculated band structures agreed well with the previous reports and the DOS explained the XPS spectra measured well. Furthermore, band structures of SrTiO_3/SrZrO_3 superlattices with double period of SrTiO_3 along [001], [011] and [111] directions were calculated. As a result, it was confirmed that the SrTiO_3 and the [001] superlattice showed an indirect transition between the conduction band at the Γ point and valence band at the M or R point, while the [011] or the [111] superlattice showed a direct transition at the Γ point.
社団法人応用物理学会の論文
1994-07-15