Effects of isotropic stress on the band structure elastic, optical, thermal, and x-ray diffraction properties of TiSnO3.

ABSTRACT

BACKGROUND: Cubic perovskite titanium stannous oxide (TiSnO3) is a promising material for various applications due to its functional properties. However, understanding how these properties change under external stress is crucial for its development and optimization. METHOD: This study employed density functional theory calculations to investigate the structural, electronic, optical, thermal, and mechanical properties of TiSnO3 under varying degrees of external static isotropic stress (0-120 GPa). RESULTS: The study reveals a significant decrease in the bandgap of TiSnO3 with increasing stress due to lattice modifications and the formation of delocalized electrons. Partial density of states analysis indicates that Sn and O states play a key role in shaping the electronic band structure. TiSnO3 exhibits increased light absorption with stress, accompanied by a blue shift in absorption peaks, whereas, both polarizability and refractive index decrease with increasing stress. Mechanically, all elastic moduli (bulk, shear, and Young's) show an increase under stress, signifying a stiffening response of the material under stress. Similarly, the Pugh ratio suggests a transition from ductile to brittle behaviour at elevated stress levels. Phonon dispersion calculations indicate the instability of the cubic phase at 0 K. However, a phonon gap emerges at 30 GPa and widens with increasing stress. X-ray diffraction further supports these findings by demonstrating a shift in diffraction peaks towards higher angles with increasing stress, consistent with the applied stress. CONCLUSION: In conclusion, this computational study offers a thorough understanding of how external stress influences the properties of TiSnO3, providing valuable insights for potential applications in various fields.