The Crystalline Structure of Tensile Strained SrRuO3: A First-Principles Investigation

Abstract

Although strain engineering provides a unique opportunity to dramatically alter the properties of various oxides, precise determination of the crystalline structure of the strained thin films is not a straightforward experimental task. Fortunately, the situation can be improved by combining experimental efforts with theoretical modeling. In this work, we present a first-principles investigation of the crystalline structure of tensile strained SrRuO3 thin film grown in the (110) orientation on the DyScO3 substrate. Previous experimental findings suggest that investigated SrRuO3 thin film prefers Cmcm or I4/mmm space group symmetry; however, our systematic analysis based on energetic and geometric considerations reveals that P21/m symmetry with its tilt system a+b–c– is the most favorable one among 15 octahedral rotation patterns inherent for perovskites. The results of performed modeling indicate the need for low-temperature crystalline data in order to ensure a more accurate comparison between experiment ...