We propose to insert TiO layers to perovskite ATiO$_{3}$ to form a superlattice and use first-principles calculations to investigate its basic properties. Our computational analysis shows that the structure, which… Click to show full abstract
We propose to insert TiO layers to perovskite ATiO$_{3}$ to form a superlattice and use first-principles calculations to investigate its basic properties. Our computational analysis shows that the structure, which consists of repeated ATiO_{3} and TiO layers, has strong anisotropic conductivity. The structure immediately suggests a possible control of its conductivity by ion displacements related to its intrinsic ferroelectricity. In addition, we have obtained the structural information of its low-energy phases with the aid of phonon calculation and examined their evolution with epitaxial strain. Since the number of possible combinations is huge, we have therefore suggested an approach to mix perovskites and simpler metal-oxides to build materials with novel properties.
Journal Title: Computational Condensed Matter
Year Published: 2020
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