Structural, Optoelectronic, Magnetic, and Thermoelectric Properties of Titanium Ruthenate Quadruple Perovskites: A First Principle Investigation

Crystal structure, opto-electronic, magnetic, and thermoelectric properties of quadruple perovskites ACu₃Ti₂Ru₂O₁₂ (A = Ca, Sr, and Ba) are explored by the utilization of generalized gradient approximation (GGA) and GGA with Hubbard U in the framework of density functional theory (DFT). The optimized crystal structures and geometrical appearance are found compatible with the experiments. Cohesive energies (− 35.92 to − 39.41 Ry) and enthalpy of formation (− 1.79 to − 1.97 Ry) describe the stability of these compounds. Electrical resistivity and AFM phase profiles of electronic bands of these perovskites indicate that they are semiconductors with band gap ranging from 0.50 to 0.17 eV accordingly. In these compounds, the bandgap arise between the Ti and Ru d states electron and are direct band gap materials at R symmetry. They are active in the infrared part of the electromagnetic spectrum, according to their optical characteristics; this makes them shields for UV radiation and potential candidate for security monitoring devices. Thermoelectric properties of these compounds demonstrate that they are suitable candidate for thermoelectric generation. All of these perovskites are antiferromagnetic (AFM) which can be evident from their magnetic susceptibility and stable magnetic phase energies. As these perovskites are AFM semiconductor, due to this property, these perovskites could be used in magnetic cloaking and high-speed switching devices.