The magnetization of periodic solids from time-dependent current-density-functional theory

The evaluation of the macroscopic magnetization of solids is problematic when periodic boundary conditions are used because surface effects are artificially removed. This poses a problem unless surface effects can be reformulated in terms of bulk quantities. For example, in case of the macroscopic polarization one can express the contribution of the charge density accumulated at the surface in terms of the bulk current density through the continuity equation. Therefore one can work in the framework of time-dependent current-density functional theory to efficiently calculate the macroscopic polarization [1,2]. In this presentation we will show how also the magnetization can be described within this framework. \\[4pt] [1] F. Kootstra, P. L. de Boeij, and J. G. Snijders, J. Chem. Phys. 112, 6517 (2000).\\[0pt] [2] J. A. Berger, P. Romaniello, R. van Leeuwen, and P. L. de Boeij , Phys. Rev. B 74, 245117 (2006)