Dresden 2011 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 10: Joint Focussed Session: Theory and Computation of Electronic Structure: New Frontiers I

HL 10.2: Talk

Monday, March 14, 2011, 11:45–12:00, TRE Phy

Van der Waals interactions in semiconductor solids — •Guo-Xu Zhang, Alexandre Tkatchenko, Joachim Paier, Heiko Appel, and Matthias Scheffler — Fritz-Haber-Institut der MPG, Berlin, Germany

The binding in semiconductor solids arises mainly from the covalent hybridization of atomic orbitals. Hence, it is typically assumed that van der Waals (vdW) interactions play a minor role for their cohesion. In order to probe this conventional wisdom we develop a method to calculate accurate long-range vdW coefficients for ions and atoms in crystals. We first assess the validity of the Clausius-Mossotti relation between the polarizability and dielectric function for bulk semiconductors by comparing periodic TDDFT calculations to direct extrapolation of the frequency-dependent TDDFT polarizability for finite clusters. We find a good agreement between these two approaches for computing vdW C₆(V) coefficients for a broad variation in the unit cell volume V for diamond, Si, and Ge crystals. When using TDDFT@HSE with the Nanoquanta kernel, the volume-dependent dielectric constant of Si and Ge is in excellent agreement with experimental data. The crystal-field screening reduces the vdW coefficients by a factor of two compared to corresponding free-atom and effective hybridized C₆[n(r)] values [1]. The use of accurate C₆(V) coefficients in the PBE+vdW method [1] improves cohesive properties of Si and Ge in comparison to experimental data. [1] A. Tkatchenko and M. Scheffler, Phys. Rev. Lett., 102, 073005 (2009).