Dresden 2014 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 28: Focussed Session: Frontiers of Electronic Structure Theory - Non-Equilibrium Phenomena at the Nano-Scale II (organized by O)

TT 28.8: Vortrag

Montag, 31. März 2014, 18:00–18:15, TRE Ma

Atoms-in-solids perspective on polarizabilities and van der Waals coefficients in semiconductors — •Guo-Xu Zhang, Anthony M. Reilly, Alexandre Tkatchenko, and Matthias Scheffler — Fritz-Haber-Institut der MPG, Berlin, Germany

The calculation of response properties of solids including their polarizabilities and van der Waals (vdW) coefficients usually requires the knowledge of the full electronic bandstructure. For non-covalently bound solids, such as noble-gas and ionic crystals, atoms-in-solids model can be successfully utilized to define their polarizabilities. Here we critically assess the atoms-in-solids model for covalently-bound solids, ranging from wide-gap (10 eV) to narrow-gap (below 1 eV) semiconductors. We model their response by assigning a single quantum harmonic oscillator to every atom, where the parameters of the oscillators are defined as functionals of the electron density, following the Tkatchenko-Scheffler method [1]. The response function is then calculated by solving self-consistent screening equations of classical electrodynamics, without any explicit information about the electronic bandstructure [2]. The calculated polarizabilities and vdW coefficients for 23 semiconductors are compared with TDDFT and experimental benchmark data, revealing an overall agreement within 10%. The efficiency of our method and the accuracy of the calculated vdW parameters allows us to demonstrate the crucial role of vdW interactions in the cohesive properties of the 23 semiconductors. [1] Tkatchenko and Scheffler, PRL (2009); [2] Tkatchenko, DiStasio, Car, Scheffler, PRL (2012).