Regensburg 2013 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 54: Focus Session: Frontiers of electronic structure theory IV (O, jointly with HL, TT)

HL 54.6: Talk

Wednesday, March 13, 2013, 12:00–12:15, H36

The magnetization of periodic solids from time-dependent current-density-functional theory. — •Arjan Berger^1,4, Nathaniel Raimbault^1,2, Paul de Boeij³, and Pina Romaniello^2,4 — 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)