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Berlin 2018 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 9: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials II (joint session O/MM/DS/TT/CPP)

DS 9.3: Vortrag

Montag, 12. März 2018, 15:30–15:45, HL 001

Electric and magnetic response properties of solids from the current density — •Rubén Rodríguez Ferradás1, Pina Romaniello2, and Arjan Berger11LCPQ, University of Toulouse, France — 2LPT, University of Toulouse, France

The evaluation of the macroscopic polarization and 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 [1-5]. In this work we show the advantage of calculating electric and magnetic response properties of solids using the current density as basic variable. An efficient approach to calculate the current density is time-dependent current-density-functional theory. We will show results for optical properties of solids using a recently developed functional [6]. We will also discuss how the magnetization can be described within this framework.

[1] F. Kootstra, P.L. de Boeij, and J.G. Snijders, J. Chem. Phys. 112, 6517.

[2] J.A. Berger, P.L. de Boeij, and R. van Leeuwen, Phys. Rev. B 71, 155104 (2005).

[3] P. Romaniello and P.L. de Boeij, Phys. Rev. B 71, 155108 (2005).

[4] J.A. Berger, P. Romaniello, R. van Leeuwen, and P.L. de Boeij, Phys. Rev. B 74, 245117 (2006).

[5] J.A. Berger, P.L. de Boeij, and R. van Leeuwen, Phys. Rev. B 75, 035116 (2007).

[6] J.A. Berger, Phys. Rev. Lett. 115, 137402 (2015)

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