diff --git a/source/_data/pub.bib b/source/_data/pub.bib index a1a4e311..5b0095d8 100644 --- a/source/_data/pub.bib +++ b/source/_data/pub.bib @@ -1,3 +1,30 @@ +@Article{Jin_JPhysCondensMatterInstPhysJ_2021_v33_p325503, + author = {Gan Jin and Daye Zheng and Lixin He}, + title = {{Calculation of Berry curvature using non-orthogonal atomic orbitals}}, + journal = {J. Phys., Condens. Matter: Inst. Phys. J.}, + year = 2021, + volume = 33, + number = 32, + pages = 325503, + doi = {10.1088/1361-648X/ac05e5}, + abstract = {We present a derivation of the full formula to calculate the Berry + curvature on non-orthogonal numerical atomic orbital (NAO) bases. + Because usually, the number of NAOs is larger than that of the Wannier + bases, we use a orbital contraction method to reduce the basis sizes, + which can greatly improve the calculation efficiency without + significantly reducing the calculation accuracy. We benchmark the + formula by calculating the Berry curvature of ferroelectric BaTiO3and + bcc Fe, as well as the anomalous Hall conductivity for Fe. The results + are in excellent agreement with the finite-difference and previous + results in the literature. We find that there are corrections terms to + the Kubo formula of the Berry curvature. For the full NAO base, the + differences between the two methods are negligibly small, but for the + reduced bases sets, the correction terms become larger, which may not + be neglected in some cases. The formula developed in this work can + readily be applied to the non-orthogonal generalized Wannier + functions.}, +} + @Article{Chen_PhysRevB_2009_v80_p165121, author = {Mohan Chen and Wei Fang and G.-Z. Sun and G.-C. Guo and Lixin He}, title = {{Method to construct transferable minimal basis sets forab