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| 1 | +@Article{Jin_JPhysCondensMatterInstPhysJ_2021_v33_p325503, |
| 2 | + author = {Gan Jin and Daye Zheng and Lixin He}, |
| 3 | + title = {{Calculation of Berry curvature using non-orthogonal atomic orbitals}}, |
| 4 | + journal = {J. Phys., Condens. Matter: Inst. Phys. J.}, |
| 5 | + year = 2021, |
| 6 | + volume = 33, |
| 7 | + number = 32, |
| 8 | + pages = 325503, |
| 9 | + doi = {10.1088/1361-648X/ac05e5}, |
| 10 | + abstract = {We present a derivation of the full formula to calculate the Berry |
| 11 | + curvature on non-orthogonal numerical atomic orbital (NAO) bases. |
| 12 | + Because usually, the number of NAOs is larger than that of the Wannier |
| 13 | + bases, we use a orbital contraction method to reduce the basis sizes, |
| 14 | + which can greatly improve the calculation efficiency without |
| 15 | + significantly reducing the calculation accuracy. We benchmark the |
| 16 | + formula by calculating the Berry curvature of ferroelectric BaTiO3and |
| 17 | + bcc Fe, as well as the anomalous Hall conductivity for Fe. The results |
| 18 | + are in excellent agreement with the finite-difference and previous |
| 19 | + results in the literature. We find that there are corrections terms to |
| 20 | + the Kubo formula of the Berry curvature. For the full NAO base, the |
| 21 | + differences between the two methods are negligibly small, but for the |
| 22 | + reduced bases sets, the correction terms become larger, which may not |
| 23 | + be neglected in some cases. The formula developed in this work can |
| 24 | + readily be applied to the non-orthogonal generalized Wannier |
| 25 | + functions.}, |
| 26 | +} |
| 27 | + |
1 | 28 | @Article{Chen_PhysRevB_2009_v80_p165121, |
2 | 29 | author = {Mohan Chen and Wei Fang and G.-Z. Sun and G.-C. Guo and Lixin He}, |
3 | 30 | title = {{Method to construct transferable minimal basis sets forab |
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