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HL: Fachverband Halbleiterphysik

HL 50: Organic semiconductors

HL 50.1: Talk

Wednesday, March 13, 2013, 09:30–09:45, H13

Strain derivatives for localized-orbital based electronic-structure theory and application to organic semiconductors — •Franz Knuth, Christian Carbogno, Volker Blum, Viktor Atalla, and Matthias Scheffler — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany

The carrier levels of semiconductor materials can depend sensitively on strain and pressure. Here, we discuss the analytical implementation of strain derivatives, i.e. the stress tensor, for first-principles calculations in the density-functional framework based on numeric atom-centered orbitals in the all-electron FHI-aims code [1]. Besides the contributions for calculations with LDA/GGA functionals, we include the components needed for non-local hybrid functionals and van der Waals effects [2]. The last two elements are critical ingredients especially for the accurate description of the electronic structure of organic semiconductor materials, their band gaps and deformation potentials. We present benchmark results for various test systems, in particular for crystalline models of polyacetylene.

[1] V. Blum et al., Comp. Phys. Comm. 180, 2175 (2009).

[2] A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009).