Computational investigation of a perovskite LaBiO3 for photovoltaic, thermoelectric, and optoelectronic applications
Abstract
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 LaBiO3 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 conductivity, Seebeck coefficient, and power factor, were calculated to assess the material's thermoelectric potential.
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BibTeX
@misc{woldemariam2026computational,
title = {{Computational investigation of a perovskite LaBiO$_3$ for photovoltaic, thermoelectric, and optoelectronic applications}},
author = {M. M. Woldemariam and N. G. Debelo and T. K. Tufa and E. M. Gurmesa and S. H. Didu and S. N. Asfaw and D. T. Keno},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.23641},
eprint = {2609.23641},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.23641},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Computational investigation of a perovskite LaBiO_3 for photovoltaic, thermoelectric, and optoelectronic applications
AU - M. M. Woldemariam
AU - N. G. Debelo
AU - T. K. Tufa
AU - E. M. Gurmesa
AU - S. H. Didu
AU - S. N. Asfaw
AU - D. T. Keno
PY - 2026
DA - 2026/09/29
PB - arXiv
DO - 10.48550/arxiv.2609.23641
UR - https://arxiv.org/abs/2609.23641
AB - 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 LaBiO_3 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 conductivity, Seebeck coefficient, and power factor, were calculated to assess the material's thermoelectric potential.
ER -