Berlin 2018 – scientific programme

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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: Talk

Monday, March 12, 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 Berger¹ — ¹LCPQ, 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)