Kavli Affiliate: Jeffrey Neaton | Summary:Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization presents challenges for automated high-throughput calculations. Berry flux diagonalization [J. Bonini et. al, Phys. Rev. […]
Continue.. High-throughput computation of electric polarization in solids via Berry flux diagonalization