C-BerryANC: A first-principle C++ code to calculate Berry Curvature dependent anomalous Nernst conductivity in any material
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arXiv
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| Autores principales: | , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866913858204991488 |
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| author | Pandey, Vivek Pandey, Sudhir K. |
| author_facet | Pandey, Vivek Pandey, Sudhir K. |
| contents | The anomalous Nernst conductivity (ANC) is a key transport property in magnetic and topological materials, arising from the Berry curvature ($\boldsymbolΩ$) of electronic bands. It offers deep insight into the underlying topology and thermoelectric behavior. While Wannier interpolation have become popular for calculating ANC due to their computational efficiency, their accuracy critically depends on the quality of the Wannierization, which can be challenging for entangled bands or materials with complex band crossings. These limitations highlight the need for a direct first-principles approach to reliably compute ANC from ab-initio electronic structures. Here, we present a C++ based code named C-BerryANC that calculates $\boldsymbolΩ$-dependent ANC by directly using the eigenvalues and momentum-matrices obtained from DFT calculations. Presently, the code is interfaced with WIEN2k package which uses all-electron approach and full-potential linearized augmented plane wave (FP-LAPW) based method. For efficiently handling dense k-mesh, calculation of $\boldsymbolΩ$ is made parallel over k-points using the OpenMP method. Additionally, the code stores band-resolved components of $\boldsymbolΩ$ in binary files thereby reducing the memory occupancy and providing fast post-process option to compute ANC for any range of chemical potential and temperature values. Also, as compilation of C++ modules produce executable files which are in machine level language, computational speed of C-BerryANC is very fast. The code is benchmarked over some well-known materials exhibiting ANC. These includes- Pd, Fe$_3$Al & Co$_2$FeAl. The obtained values of ANC is found to in good agreement with the previously reported data. This highlights the accuracy, efficieny and reliability of the C-BerryANC code. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_19280 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | C-BerryANC: A first-principle C++ code to calculate Berry Curvature dependent anomalous Nernst conductivity in any material Pandey, Vivek Pandey, Sudhir K. Materials Science Strongly Correlated Electrons The anomalous Nernst conductivity (ANC) is a key transport property in magnetic and topological materials, arising from the Berry curvature ($\boldsymbolΩ$) of electronic bands. It offers deep insight into the underlying topology and thermoelectric behavior. While Wannier interpolation have become popular for calculating ANC due to their computational efficiency, their accuracy critically depends on the quality of the Wannierization, which can be challenging for entangled bands or materials with complex band crossings. These limitations highlight the need for a direct first-principles approach to reliably compute ANC from ab-initio electronic structures. Here, we present a C++ based code named C-BerryANC that calculates $\boldsymbolΩ$-dependent ANC by directly using the eigenvalues and momentum-matrices obtained from DFT calculations. Presently, the code is interfaced with WIEN2k package which uses all-electron approach and full-potential linearized augmented plane wave (FP-LAPW) based method. For efficiently handling dense k-mesh, calculation of $\boldsymbolΩ$ is made parallel over k-points using the OpenMP method. Additionally, the code stores band-resolved components of $\boldsymbolΩ$ in binary files thereby reducing the memory occupancy and providing fast post-process option to compute ANC for any range of chemical potential and temperature values. Also, as compilation of C++ modules produce executable files which are in machine level language, computational speed of C-BerryANC is very fast. The code is benchmarked over some well-known materials exhibiting ANC. These includes- Pd, Fe$_3$Al & Co$_2$FeAl. The obtained values of ANC is found to in good agreement with the previously reported data. This highlights the accuracy, efficieny and reliability of the C-BerryANC code. |
| title | C-BerryANC: A first-principle C++ code to calculate Berry Curvature dependent anomalous Nernst conductivity in any material |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2505.19280 |