Tuning electronic and magnetic properties via tensile stress and Pd-doping in strontium ruthenate perovskite

Abstract

Understanding and manipulating the physical properties of perovskite materials, such as SrRuO3, is a fundamental pursuit in materials science. In this study, we investigate the impact of palladium (Pd) doping and tensile stress on the electronic, magnetic, and elastic characteristics of SrRuO3 perovskite through density functional theory (DFT) simulations. We begin by confirming the mechanical stability of SrRuO3 perovskite at varying Pd doping concentrations by applying the Born stability criterion. The negative formation energy values reinforce the stability of the material. We also analyze the alterations in elastic parameters at 6%, 12%, and 20% Pd doping ratio and compare these findings with other perovskite materials. Furthermore, we determine the elastic yielding points and discuss the influence of tensile stress on both pristine SrRuO3 and Pd-doped SrRuO3, shedding light on the material’s mechanical behavior. Our analysis reveals electronic phase transitions, shifting between metallic and semi-metallic properties, as a function of strain and Pd concentration. Additionally, our calculations demonstrate that the magnetic properties of deformed SrRuO3, whether in its pure form or Pd-doped, can surpass those of unstrained materials. The insights gained from this research offer a comprehensive understanding of how deformation and Pd doping can be employed to tailor the electronic and magnetic characteristics of SrRuO3 perovskite. This knowledge has significant implications for a wide range of applications in the fields of electronics and spintronics.