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| Format: | Preprint |
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2025
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| Online Access: | https://arxiv.org/abs/2509.24071 |
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| _version_ | 1866916984604590080 |
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| author | Pandey, Vivek Pandey, Sudhir K. |
| author_facet | Pandey, Vivek Pandey, Sudhir K. |
| contents | 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., $σ_{μν}^{AHC}$ and anomalous Nernst conductivity (ANC) i.e., $α_{μν}^{ANC}$. The code directly extracts eigenvalues and momentum-matrix elements from WIEN2k calculations and evaluates the Berry curvature ($\boldsymbolΩ$) using a Kubo-like formalism. For computational efficiency, C-BerryTrans parallelizes $\boldsymbolΩ$ 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 ($μ$) in a single run. The code has been benchmarked on well-studied ferromagnetic materials (Fe, Fe$_3$Ge, Pd, Fe$_3$Al, and Co$_2$FeAl). For Fe, the $σ_{xy}^{AHC}$ is obtained to be $\sim$775 ($\sim$744) $S/cm$ at 0 (300) K. In case of Fe$_3$Ge, the calculated value of $σ_{xy}^{AHC}$ is found to be 311 $S/cm$ at the room temperature. Nextly, for Co$_2$FeAl, the magnitude of computed value of $σ_{xy}^{AHC}$ at 2 K is found to be $\sim$56 $S/cm$. Next, magnitude of $α_{xy}^{ANC}$ for Pd is obtained to be $\sim$0.97 $AK^{-1}m^{-1}$ at 300 K. For Fe$_3$Al, the maximum magnitude of $α_{xy}^{ANC}$ for $T\leq$500 K is computed as $\sim$2.83 $AK^{-1}m^{-1}$. Lastly, for Co$_2$FeAl, the value of $α_{xy}^{ANC}$ is obtained to be $\sim$0.10 $AK^{-1}m^{-1}$ 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 $\boldsymbolΩ$-driven transport phenomena and is well suited for high-throughput materials discovery. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_24071 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | C-BerryTrans: A C++ code for first-principles calculation of Berry-curvature-driven anomalous Hall and Nernst conductivities Pandey, Vivek Pandey, Sudhir K. Materials Science 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., $σ_{μν}^{AHC}$ and anomalous Nernst conductivity (ANC) i.e., $α_{μν}^{ANC}$. The code directly extracts eigenvalues and momentum-matrix elements from WIEN2k calculations and evaluates the Berry curvature ($\boldsymbolΩ$) using a Kubo-like formalism. For computational efficiency, C-BerryTrans parallelizes $\boldsymbolΩ$ 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 ($μ$) in a single run. The code has been benchmarked on well-studied ferromagnetic materials (Fe, Fe$_3$Ge, Pd, Fe$_3$Al, and Co$_2$FeAl). For Fe, the $σ_{xy}^{AHC}$ is obtained to be $\sim$775 ($\sim$744) $S/cm$ at 0 (300) K. In case of Fe$_3$Ge, the calculated value of $σ_{xy}^{AHC}$ is found to be 311 $S/cm$ at the room temperature. Nextly, for Co$_2$FeAl, the magnitude of computed value of $σ_{xy}^{AHC}$ at 2 K is found to be $\sim$56 $S/cm$. Next, magnitude of $α_{xy}^{ANC}$ for Pd is obtained to be $\sim$0.97 $AK^{-1}m^{-1}$ at 300 K. For Fe$_3$Al, the maximum magnitude of $α_{xy}^{ANC}$ for $T\leq$500 K is computed as $\sim$2.83 $AK^{-1}m^{-1}$. Lastly, for Co$_2$FeAl, the value of $α_{xy}^{ANC}$ is obtained to be $\sim$0.10 $AK^{-1}m^{-1}$ 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 $\boldsymbolΩ$-driven transport phenomena and is well suited for high-throughput materials discovery. |
| title | C-BerryTrans: A C++ code for first-principles calculation of Berry-curvature-driven anomalous Hall and Nernst conductivities |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.24071 |