Structural, electronic, optical and mechanical properties of oxide-based perovskite ABO3 (A = Cu, Nd and B = Sn, Sc): A DFT study

Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO3 (X = Rb, Cs) oxide perovskites employing density functional theory

“…The calculated value for A is 0.24, and is found to be consistent for both XSrO 3 compounds (X = Rb, Cs), indicating an elastic anisotropy in their nature [65,66]. Our findings align with prior studies conducted using DFT implemented in Wien2k, thereby affirming the reliability of our results [49,50,67].…”

“…Essentially, the Fermi level is filled with bands originating from the constituent atoms, which is a hallmark of metallic behavior. The obtained results from density functional theory (DFT) computations conducted using the Wien2k software align with earlier research, confirming the accuracy and dependability of the calculations performed in this investigation [49][50][51].…”

New PVP–Ag or Pd-Doped Perovskite Oxide Hybrid Structures for Water Splitting Electrocatalysis

“…Perovskite oxides are a category of functional materials that have been revealed to be very promising for the water-splitting domain [21,22]. These compounds share a crystal structure characterized by the chemical formula ABO 3 , where the A-site is occupied by a bigger metal cation than the one occupying the B-site, and they possess properties such as piezoelectricity, superconductivity, ferroelectricity, and enormous magnetoresistivity which make them useful for various industrial and commercial domains [23]. The full potential of perovskite oxides in the water-splitting field has yet to be revealed, but the evaluation of their relevant catalytic properties is of current interest to researchers, as reflected in the recent publications of Sfirloaga et al [24,25].…”

The role of oxygen defects in the electronic, optical and phonon dispersion of the LAGO perovskite: a density functional theory investigation

“…Their findings provided valuable insights into the science of lead tri-halide perovskites, including details about the charge-carrier effective mass. Rahman et al 40 investigated the electronic, optical, and mechanical traits of ABO 3 -type perovskites to unravel the band structure and optical properties, contributing to a deeper understanding of these materials. IIlyas and Elias 41 examined the specifics of phonon anharmonicity, electronic features, and optical properties in the LaAlO 3 perovskite.…”