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Purpose: The study highlights our findings, including the confirmation of phase stability through XRD analysis, the characterization of optical properties revealing high absorption and conductivity and the analysis of mechanical stability through elastic constants. Additionally, we present detailed results on the band gap, EELS analysis and the suitability of SrZrO3 perovskite oxides for next-generation optoelectronic devices. Design/methodology/approach: Cubic SrZrO3 perovskite oxides were designed within the framework of density functional theory (DFT) via the CASTEP code under varying stress conditions (0–100 GPa), aiming to explore the key properties for diverse applications. The phase stability was confirmed by XRD analysis. From 0 to 40 GPa, there is an increase in the band gap from 3.330 to 3.615 eV, while it narrows from 3.493 to 3.155 eV beyond 60 GPa. The optical characteristics revealed high absorption, superior conductivity and a lower loss function. Significantly, the elastic constants (C11, C12 and C44) satisfy the Born-stability criterion, ensuring the mechanical stability of the compound. Additionally, the Poisson's ratio, Pugh ratio (B/G), Frantsevich ratio, Cauchy pressure (PC) and anisotropy factor ensured both ductile and anisotropic characteristics. Higher values of Young's modulus and shear modulus signify a superior ability to withstand longitudinal stresses. In the EELS analysis, distinctive energy-loss peaks resulting from absorption and emission correlated with diverse electronic transitions and energy levels associated with Sr, Zr and O atoms are used to probe the precise exploration of the electronic and optical characteristics of materials with a high degree of accuracy. Based on these findings, the designed SrZrO3 perovskite oxides are particularly suitable for applications in various optoelectronic devices. Findings: CASTEP codes were utilized to design the cubic SrZrO3 perovskite under varying stress conditions ranging from 0 to 100 GPa. The phase stability was confirmed through XRD analysis. A distinctive trend in the band gap was observed: an increase from 3.330 eV to 3.615 eV as the stress increased from 0 to 40 GPa and a decrease from 3.493 to 3.155 above 60 GPa. A higher absorption and conductivity and a lower loss function were found for the optical properties. The mechanical stability was ensured by elastic constants (C11, C12, and C44) satisfying the Born-stability criteria. Additionally, the Poisson's ratio, Pugh's ratio (B/G), Frantsevich ratio, Cauchy pressure (PC) and anisotropy factor were used to verify the ductility and anisotropy of the materials. Higher values of Young's modulus and shear modulus indicate a superior ability to withstand longitudinal stresses. EELS analysis revealed distinctive energy-loss peaks associated with Sr, Zr and O atoms, enabling precise exploration of the electronic and optical characteristics with a high degree of accuracy. As expected, the designed SrZrO3 perovskite oxides exhibit favorable properties, making them particularly suitable for next-generation optoelectronic devices. Originality/value: In this study, we utilized DFT within the CASTEP code framework to investigate the properties of cubic SrZrO3 perovskite oxides under varying stress conditions ranging from 0 to 100 GPa. Our research aimed to explore the key properties of SrZrO3 for diverse applications, particularly in optoelectronic devices. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Oxide perovskites (ABO3) have fascinated researchers due to their potential applications in diverse fields because of their flexible chemistry and favourable characteristics including tunable band gap, high carrier mobility, and excellent optical properties. Here, a DFT-based study was conducted on RbTaO3, delved into the material behaviour under varying stress ranging from 0 to 100 GPa, emphasizing its potential for advanced applications. Key findings include a reduction in the lattice parameter from 4.2084 to 3.8149 Å, and volume from 74.5334 to 55.5200 Å3, along with a band gap narrowing from 1.574 to 1.490 eV. Additionally, DOS analysis gives an understanding of the electronic transitions involving Rb-5s, Ta-5d, and O-2p states. Optically, the material showed high absorption, conductivity, and lower loss function. The mechanical stability is confirmed by Born stability criteria through elastic constants (C11, C12, and C44). Further assessments using Poisson's ratio, Pugh's ratio (B/G), Frantsevich ratio, Cauchy pressure (CP), and anisotropic factor underscore its ductility and define anisotropic behaviour. The upward trend in phonon dispersion denotes its thermal resilience. From a thermodynamic perspective, the studied material exhibits superior high-temperature stability under high-stress levels, as confirmed by Debye temperature (θD). Furthermore, an inverse association of enthalpy and total entropy with free energy was observed. Comprehensive analysis of RbTaO3 under varying stress provides valuable insights and highlights its potential in electronics, advanced materials engineering, and high-temperature applications. [ABSTRACT FROM AUTHOR]

The primary purpose of this study is to perform a wide-ranging analysis of the electronic, optical, structural, elastic, and mechanical properties of cubic-structured potassium tantalum oxide (KTaO3) by applying different amounts of stress (0, 20, 40, and 60 GPa). The computational generalized gradient approximation technique is applied on cubic KTaO3 with the Perdew–Burke–Ernzerhof exchange–correlation functional. We found that applied stress causes an increase in bandgap from 1.624 eV to 1.871 eV. The partial densities of state for bulk potassium tantalum oxide (KTaO3), potassium (K), tantalum (Ta), and oxygen (O) are also predicted. In the valence band range, the dominant peaks of KTaO3 at 0 GPa, 20 GPa, 40 GPa, and 60 GPa are due to p-states. We found noteworthy variations in optical parameters such as absorption I ω , optical conductivity σ 1 ω real and σ 2 ω imaginary, dielectric function ε 1 ω real and ε 2 ω imaginary, loss function L ω , reflectivity R ω and real/imaginary refractive index n ω with varying stress ranging from 0 GPa to 60 GPa. The values of elastic constants are predicted (4.1741–3.8890 Å) computationally using energy deformation equations when stress is applied at 0–60 GPa. Mechanical features including bulk modulus (161.0911–426.1323), shear modulus (99.4505–153.3127), and Young's modulus (247.4334–410.6864) increase with increasing stress. The Pugh, Poisson, and Frantsevich ratios show that the material is ductile from 20 GPa to 60 GPa, while at 0 GPa, the material is brittle. Anisotropy is observed in the estimated values of KTaO3. Moreover, our predicted results reveal that the chosen material is good for optoelectronic devices because it has a high refractive index and good absorption, reflectivity, and conductivity. [ABSTRACT FROM AUTHOR]