First-Principles Investigation of a Doped BaTiO3-based Perovskite System

Abstract

The intriguing nature of the BaTiO3 perovskite system has been largely debated and investigated in recent years thanks to its intrinsic properties like high visible-light absorption coefficients, high photoluminescence quantum yield, long charge carrier diffusion length, colossal magnetoresistance, superconductivity, and many other interesting and valuable solid-state properties. The general application of the perovskite systems covers a wide range of technological devices and solutions that are foreseen to be part of the next future general technological advancement. In this perspective, our work focuses on the ab initio prediction of the basic properties of a subset of BaTiO3-based perovskite models which display different doping rates ranging from 25 to 50%. These doping are performed by replacing Titanium (Ti) with Tin (Sn) (50% substitution) and Barium (Ba) with Strontium (Sr) (25 and 50% substitution), paving the way for more complex modifications required to engineer the intrinsic properties of the studied systems, such as band structure, density of states, bulk modules etc.