Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 41: Focussed Session: Frontiers of Electronic Structure Theory IV (jointly with HL and TT)
O 41.6: Vortrag
Mittwoch, 13. März 2013, 12:00–12:15, H36
The magnetization of periodic solids from time-dependent current-density-functional theory. — •Arjan Berger1,4, Nathaniel Raimbault1,2, Paul de Boeij3, and Pina Romaniello2,4 — 1Laboratoire de Chimie et Physique Quantiques, Université Paul Sabatier, IRSAMC, CNRS, Toulouse, France — 2Laboratoire de Physique Théorique, CNRS, Université Paul Sabatier, IRSAMC, Toulouse, France — 3Scientific Computing and Modeling, Amsterdam, The Netherlands — 4European Theoretical Spectroscopy Facility
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 study how also the magnetization can be described within this framework.
[1] F. Kootstra, P. L. de Boeij, and J. G. Snijders, J. Chem. Phys. 112, 6517 (2000).
[2] J. A. Berger, P. Romaniello, R. van Leeuwen, and P. L. de Boeij, Phys. Rev. B 74, 245117 (2006)