Computational investigation of a perovskite LaBiOโ for photovoltaic, thermoelectric, and optoelectronic applications
M. M. Woldemariam, N. G. Debelo, T. K. Tufa, E. M. Gurmesa, S. H. Didu, S. N. Asfaw, D. T. Keno
arxiv.org/abs/2609.23641 [๐๐๐๐-๐๐๐.๐๐๐๐-๐๐๐]
ALT Using density functional theory (DFT) with the ONCVVPSP pseudopotential and PBE functional, this study investigates the structural, electronic, elastic, optical, and thermoelectric properties of the trigonal LaBiOโ perovskite oxide (space group R3c). Ground-state parameters lattice constant, volume, bulk modulus, and its pressure derivative were determined using the equation of state. Applying the Hubbard correction (GGA+U) revealed an indirect, wide band gap of 3.51 eV. Mechanical properties, including the anisotropy factor, elastic modulus, and Poisson's ratio, were calculated via the Voigt-Reuss-Hill averaging scheme. The bulk-to-shear modulus ratio identifies the trigonal phase as ductile. Additionally, Debye temperatures and sound velocities were computed. Optical characteristics (absorption coefficient, refractive index, and electron energy loss function) were evaluated across a 0-35 eV spectral range. Finally, semi-classical transport coefficients, including electrical conductiv