Calculation of Berry curvature using non-orthogonal atomic orbitals. (23rd June 2021)

• Record Type: Journal Article
• Authors: Jin, Gan; Zheng, Daye; He, Lixin
• Is Part Of: Journal of physics. Volume 33:Number 32(2021)
• Publication Date: 2021-06-23
• Subjects: Berry curvatures -- anomalous Hall effect -- non-orthogonal atomic orbitals; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac05e5
• Languages: English
• ISSNs: 0953-8984

Abstract

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 BaTiO3 and 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.