Calculating the Berry curvature of Bloch electrons using the KKR method

M. Gradhand*, D. V. Fedorov, F. Pientka, P. Zahn, I. Mertig, B. L. Gyoerffy

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

21 Citations (Scopus)


We propose and implement a particularly effective method for calculating the Berry curvature arising from adiabatic evolution of Bloch states in k space. The method exploits a unique feature of the Korringa-Kohn-Rostoker (KKR) approach to solve the Schrodinger or Dirac equations. Namely, it is based on the observation that in the KKR theory the wave vector k enters the calculation only via the structure constants which reflect the geometry of the lattice but not the crystal potential. For both the Abelian and non-Abelian Berry curvature we derive an analytic formula whose evaluation does not require any numerical differentiation with respect to k. We present explicit calculations for Al, Cu, Au, and Pt bulk crystals.

Original languageEnglish
Article number075113
JournalPhysical Review B: Condensed Matter and Materials Physics
Publication statusPublished - 2011




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