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DS: Fachverband Dünne Schichten

DS 12: Poster Session II: Functionalized semiconductor nanowires (jointly with HL); Resistive switching (jointly with DF, KR, HL); Thermoelectric materials

DS 12.11: Poster

Montag, 11. März 2013, 17:00–20:00, Poster B1

A real space method for third-order IFCs and phonon relaxation times for Si from first principles — •Marcel Giar, Michael Bachmann, and Christian Heiliger — )I. Physikalisches Institut, Justus-Liebig-Universität, D-35392 Giessen, Germany

We present a real space method to obtain third-order phonon anharmonicities from first principles calculations. The anharmonic interatomic force constants (IFCs) of third order are determined from a real space method involving small displacements of atoms inside a supercell. We calculate the anharmonic IFCs from force fields due to the displaced atoms using the Vienna Ab Initio Simulation Package (VASP). We determine the third-order anharmonicities of the potential for the case of silicon (Si). From these the phonon relaxation times for Si are obtained for different phonon branches.