Electronic structure and structural properties of Cr-doped SrTiO3 - Theoretical investigation

Chromium belongs to one of the less-studied potential dopants that can improve selected structural and transport properties (including electric ones) of perovskite systems, such as strontium titanate (SrTiO3). In related literature, it is an inconsistency concerning the cationic sites occupied by chromium dopant in SrTiO3 structure, while these sites strongly influence structural parameters and electrical properties. In this work detailed results of theoretical investigation of more energetically favorable sites occupied by chromium dopant are presented. It has been confirmed that chromium rather replaces titanium than strontium in SrTiO3 structure. Next, a series of calculations of electronic structure for few model structures with different amount of Cr dopant located at energetically preferred B-cation sublattice has been performed. Electronic structure and structural properties have been described and discussed in detail. (C) 2018 Elsevier B.V. All rights reserved.