ElecTra (ELECTRA)

Official Resources

• Source Repository: https://github.com/PatrizioGraziosi/ELECTRA
• Preprint: https://arxiv.org/abs/2208.00745
• License: See repository

Overview

ElecTra (often referenced as ELECTRA) is an open-source code for computing electronic and thermoelectric transport coefficients from a full electronic band structure by solving the linearized Boltzmann transport equation (BTE) under momentum-relaxation-time-type approximations. It targets semiconductor transport where scattering rates can depend on carrier energy, momentum, and band index.

Scientific domain: Electronic transport, thermoelectrics, mobility modeling
Target user community: Researchers computing conductivity, mobility, Seebeck coefficient and related coefficients from first-principles band structures

Theoretical Methods

• Linearized Boltzmann transport equation (electrons/holes)
• Momentum relaxation time approximation (energy- and k-dependent scattering)
• Transport integrals for conductivity and thermoelectric tensors

Capabilities (CRITICAL)

• Electrical conductivity
• Seebeck coefficient
• Electronic thermal conductivity
• Carrier mobility
• Unipolar and bipolar transport regimes (depending on model setup)
• Scattering models (as supported by the code) for phonons/impurities via relaxation-time type inputs

Inputs & Outputs

• Input formats: Band structure / k-grid dependent quantities as required by the code workflow (see repository documentation)
• Output data types: Temperature and chemical-potential dependent transport coefficients; tabulated outputs for analysis/plotting

Interfaces & Ecosystem

• Designed for workflows using DFT-derived electronic structures (user-prepared inputs)

Performance Characteristics

• Cost dominated by k-grid sampling and evaluation of transport integrals

Limitations & Known Constraints

• Accuracy depends on the chosen scattering model and the quality/density of the underlying electronic structure.

Verification & Sources

Primary sources:

1. Source repository: https://github.com/PatrizioGraziosi/ELECTRA
2. arXiv:2208.00745

Confidence: VERIFIED (public repository + citable preprint)

Verification status: ✅ VERIFIED

• Source code: PUBLIC
• Documentation: In repository