Research paperTheoreticalComputational MultiscaleElecTra Code: Full-Band Electronic Transport Properties of MaterialsPatrizio Graziosi, Zhen Li, Neophytos NeophytouComputational Physics Communications·2025·10.1016/j.cpc.2023.108670·arXiv:2208.00745AbstractThis paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including their energy, momentum, and band-index dependence. ElecTra computes electronic and thermoelectric transport coefficients such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and mobility for semiconductor materials, including unipolar and bipolar materials. The code uses computed full bands and relevant scattering parameters as inputs and considers single-crystal materials in 3D and 2D. The present version includes elastic acoustic-phonon scattering, inelastic non-polar optical-phonon scattering, polar-phonon scattering, ionized-dopant scattering, and alloy scattering. The simulation output also includes relaxation times and mean-free-paths. ElecTra is validated against ideal electronic transport situations of known analytical solutions, existing codes employing the constant relaxation time approximation, and experimentally well-assessed materials such as Si, Ge, SiGe, and GaAs.Read more
Validation / benchmark silicon system used for full-band electronic transport calculations.No measurements recordedSimulatedSiStudied MaterialExpand
Validation / benchmark germanium system used for full-band electronic transport calculations.No measurements recordedSimulatedGeStudied MaterialExpand
Validation / benchmark SiGe alloy system used for full-band electronic transport calculations.No measurements recordedSimulatedSiGeSimulated AlloyExpand
Validation / benchmark gallium arsenide system used for full-band electronic transport calculations.No measurements recordedSimulatedGaAsStudied MaterialExpand
Illustrative half-Heusler band-structure case study used to estimate computational cost and memory requirements.4 propertiesSimulatedhalf-HeuslerStudied MaterialExpand
Research paperTheoreticalComputational MultiscaleElecTra Code: Full-Band Electronic Transport Properties of MaterialsPatrizio Graziosi, Zhen Li, Neophytos NeophytouComputational Physics Communications·2025·10.1016/j.cpc.2023.108670·arXiv:2208.00745AbstractThis paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including their energy, momentum, and band-index dependence. ElecTra computes electronic and thermoelectric transport coefficients such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and mobility for semiconductor materials, including unipolar and bipolar materials. The code uses computed full bands and relevant scattering parameters as inputs and considers single-crystal materials in 3D and 2D. The present version includes elastic acoustic-phonon scattering, inelastic non-polar optical-phonon scattering, polar-phonon scattering, ionized-dopant scattering, and alloy scattering. The simulation output also includes relaxation times and mean-free-paths. ElecTra is validated against ideal electronic transport situations of known analytical solutions, existing codes employing the constant relaxation time approximation, and experimentally well-assessed materials such as Si, Ge, SiGe, and GaAs.Read more
Validation / benchmark silicon system used for full-band electronic transport calculations.No measurements recordedSimulatedSiStudied MaterialExpand
Validation / benchmark germanium system used for full-band electronic transport calculations.No measurements recordedSimulatedGeStudied MaterialExpand
Validation / benchmark SiGe alloy system used for full-band electronic transport calculations.No measurements recordedSimulatedSiGeSimulated AlloyExpand
Validation / benchmark gallium arsenide system used for full-band electronic transport calculations.No measurements recordedSimulatedGaAsStudied MaterialExpand
Illustrative half-Heusler band-structure case study used to estimate computational cost and memory requirements.4 propertiesSimulatedhalf-HeuslerStudied MaterialExpand
Research paperTheoreticalComputational MultiscaleElecTra Code: Full-Band Electronic Transport Properties of MaterialsPatrizio Graziosi, Zhen Li, Neophytos NeophytouComputational Physics Communications·2025·10.1016/j.cpc.2023.108670·arXiv:2208.00745AbstractThis paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including their energy, momentum, and band-index dependence. ElecTra computes electronic and thermoelectric transport coefficients such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and mobility for semiconductor materials, including unipolar and bipolar materials. The code uses computed full bands and relevant scattering parameters as inputs and considers single-crystal materials in 3D and 2D. The present version includes elastic acoustic-phonon scattering, inelastic non-polar optical-phonon scattering, polar-phonon scattering, ionized-dopant scattering, and alloy scattering. The simulation output also includes relaxation times and mean-free-paths. ElecTra is validated against ideal electronic transport situations of known analytical solutions, existing codes employing the constant relaxation time approximation, and experimentally well-assessed materials such as Si, Ge, SiGe, and GaAs.Read more
Validation / benchmark silicon system used for full-band electronic transport calculations.No measurements recordedSimulatedSiStudied MaterialExpand
Validation / benchmark germanium system used for full-band electronic transport calculations.No measurements recordedSimulatedGeStudied MaterialExpand
Validation / benchmark SiGe alloy system used for full-band electronic transport calculations.No measurements recordedSimulatedSiGeSimulated AlloyExpand
Validation / benchmark gallium arsenide system used for full-band electronic transport calculations.No measurements recordedSimulatedGaAsStudied MaterialExpand
Illustrative half-Heusler band-structure case study used to estimate computational cost and memory requirements.4 propertiesSimulatedhalf-HeuslerStudied MaterialExpand
Research paperTheoreticalComputational MultiscaleElecTra Code: Full-Band Electronic Transport Properties of MaterialsPatrizio Graziosi, Zhen Li, Neophytos NeophytouComputational Physics Communications·2025·10.1016/j.cpc.2023.108670·arXiv:2208.00745AbstractThis paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including their energy, momentum, and band-index dependence. ElecTra computes electronic and thermoelectric transport coefficients such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and mobility for semiconductor materials, including unipolar and bipolar materials. The code uses computed full bands and relevant scattering parameters as inputs and considers single-crystal materials in 3D and 2D. The present version includes elastic acoustic-phonon scattering, inelastic non-polar optical-phonon scattering, polar-phonon scattering, ionized-dopant scattering, and alloy scattering. The simulation output also includes relaxation times and mean-free-paths. ElecTra is validated against ideal electronic transport situations of known analytical solutions, existing codes employing the constant relaxation time approximation, and experimentally well-assessed materials such as Si, Ge, SiGe, and GaAs.Read more
Validation / benchmark silicon system used for full-band electronic transport calculations.No measurements recordedSimulatedSiStudied MaterialExpand
Validation / benchmark germanium system used for full-band electronic transport calculations.No measurements recordedSimulatedGeStudied MaterialExpand
Validation / benchmark SiGe alloy system used for full-band electronic transport calculations.No measurements recordedSimulatedSiGeSimulated AlloyExpand
Validation / benchmark gallium arsenide system used for full-band electronic transport calculations.No measurements recordedSimulatedGaAsStudied MaterialExpand
Illustrative half-Heusler band-structure case study used to estimate computational cost and memory requirements.4 propertiesSimulatedhalf-HeuslerStudied MaterialExpand
