Synergistic electron charge density analysis and phonon calculations for the dynamic stability of metallic SrNbO₃ perovskite material

Full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method-based calculations have been done for SrNbO₃ (SNO) or Strontium Niobate, which belongs to the transition-metal perovskites oxides family. It exhibits good electrical conductivity and as well optical transparency. The material is used in useful electronic devices, including displays, touchscreens, solar cells, smart windows, and sensors. These gadgets demonstrate exceptional performance in ultraviolet (UV) and visible spectrums. Our previous research on such materials reveals that electronic and optical investigations have shown their ability to conduct electricity while remaining transparent. Currently, we investigate its electron charge density analysis and phonon-induced dispersion under the practical frequency range (0–24 THz) leading to a dynamically stable structure. The bonding nature is defining ionic bond nature as well as covalent bonding character on different planes corresponding to compound formation SrNbO₃ which is further predicted via analyzing the electron charge density under different schemes like scf-density (RHO), electron-core charge separation difference density (DIFF), and superposition of atomic densities (OVER) under equilibrium geometry. Phonons are important quasi-particles in solids that contribute to heat conduction and sound propagation. Phonon modes enhance the diffusion processes and play a crucial role in also superconductivity, ferroelectricity, shape memory alloys, etc.