English

C-BerryTrans: A C++ code for first-principles calculation of Berry-curvature-driven anomalous Hall and Nernst conductivities

Materials Science 2025-10-03 v2

Abstract

We present C-BerryTrans, a C++ code designed for first-principles calculations of Berry-curvature-driven transverse transport properties, namely the anomalous Hall conductivity (AHC) i.e., σμνAHC\sigma_{\mu \nu}^{AHC} and anomalous Nernst conductivity (ANC) i.e., αμνANC\alpha_{\mu \nu}^{ANC}. The code directly extracts eigenvalues and momentum-matrix elements from WIEN2k calculations and evaluates the Berry curvature (Ω\boldsymbol\Omega) using a Kubo-like formalism. For computational efficiency, C-BerryTrans parallelizes Ω\boldsymbol\Omega evaluation over k-points using OpenMP and stores band-resolved curvature in binary format. This design enables rapid post-processing of AHC and ANC over a wide range of temperatures and chemical potentials (μ\mu) in a single run. The code has been benchmarked on well-studied ferromagnetic materials (Fe, Fe3_3Ge, Pd, Fe3_3Al, and Co2_2FeAl). For Fe, the σxyAHC\sigma_{xy}^{AHC} is obtained to be \sim775 (\sim744) S/cmS/cm at 0 (300) K. In case of Fe3_3Ge, the calculated value of σxyAHC\sigma_{xy}^{AHC} is found to be 311 S/cmS/cm at the room temperature. Nextly, for Co2_2FeAl, the magnitude of computed value of σxyAHC\sigma_{xy}^{AHC} at 2 K is found to be \sim56 S/cmS/cm. Next, magnitude of αxyANC\alpha_{xy}^{ANC} for Pd is obtained to be \sim0.97 AK1m1AK^{-1}m^{-1} at 300 K. For Fe3_3Al, the maximum magnitude of αxyANC\alpha_{xy}^{ANC} for TT\leq500 K is computed as \sim2.83 AK1m1AK^{-1}m^{-1}. Lastly, for Co2_2FeAl, the value of αxyANC\alpha_{xy}^{ANC} is obtained to be \sim0.10 AK1m1AK^{-1}m^{-1} at 300 K. These results show good agreement with previously reported data. With its accuracy, scalability, and user-friendly workflow, C-BerryTrans provides a powerful tool for exploring Ω\boldsymbol\Omega-driven transport phenomena and is well suited for high-throughput materials discovery.

Keywords

Cite

@article{arxiv.2509.24071,
  title  = {C-BerryTrans: A C++ code for first-principles calculation of Berry-curvature-driven anomalous Hall and Nernst conductivities},
  author = {Vivek Pandey and Sudhir K. Pandey},
  journal= {arXiv preprint arXiv:2509.24071},
  year   = {2025}
}

Comments

arXiv admin note: substantial text overlap with arXiv:2504.00123, arXiv:2505.19280