Microscopic Theory of the Magnetic Susceptibility of Insulators

Alistair H. Duff, Aidan Lau, J. E. Sipe

Published 2023-06-06Version 1

We present a general theory of the magnetic susceptibility of insulators that can be extended to treat spatially varying and finite frequency fields. While there are existing results in the literature for the zero frequency response that appear to be in disagreement with each other, we show that the apparent differences between them vanish with the use of various sum rules, and that our result is in agreement with them. Although our strategy is based on the use of Wannier functions, we show that our result can be written in a ``gauge invariant" form involving Bloch functions. We can write it as the sum of terms that involve the diagonal elements of the Berry connection, and this decomposition is particularly useful in considering the limit of isolated molecules. But these contributions can be repackaged to give a form independent of those diagonal elements, which is thus generally more suitable for numerical computation. We consider an h-BN model to demonstrate the practical considerations in building a model and making calculations within this formalism.