C-BerryTrans: A C++ code for first-principles calculation of Berry-curvature-driven anomalous Hall and Nernst conductivities
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., and anomalous Nernst conductivity (ANC) i.e., . The code directly extracts eigenvalues and momentum-matrix elements from WIEN2k calculations and evaluates the Berry curvature () using a Kubo-like formalism. For computational efficiency, C-BerryTrans parallelizes 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 () in a single run. The code has been benchmarked on well-studied ferromagnetic materials (Fe, FeGe, Pd, FeAl, and CoFeAl). For Fe, the is obtained to be 775 (744) at 0 (300) K. In case of FeGe, the calculated value of is found to be 311 at the room temperature. Nextly, for CoFeAl, the magnitude of computed value of at 2 K is found to be 56 . Next, magnitude of for Pd is obtained to be 0.97 at 300 K. For FeAl, the maximum magnitude of for 500 K is computed as 2.83 . Lastly, for CoFeAl, the value of is obtained to be 0.10 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 -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