computation and parametrization of the temperature dependence of debye-waller factors for group iv, iii-v and ii-vi semiconductors推荐.pdf

research papers Acta Crystallographica Section A Computation and parametrization of the Foundations of Crystallography temperature dependence of Debye–Waller factors ISSN 0108-7673 for group IV, III–V and II–VI semiconductors Received 25 April 2008 a a b b Accepted 29 September 2008 M. Schowalter, * A. Rosenauer, J. T. Titantah and D. Lamoen a Institut fur Festkorperphysik, Universitat Bremen, D 28359 Bremen, Germany, and bElectron ¨ ¨ ¨ Microscopy for Materials Research (EMAT), Universiteit Antwerpen, B-2020 Antwerpen, Belgium. Correspondence e-mail: schowalter@ifp.uni-bremen.de We calculated the temperature dependence of the Debye–Waller factors for a variety of group IV, III–V and II–VI semiconductors from 0.1 to 1000 K. The approach used to fit the temperature dependence is described and resulting fit parameters are tabulated for each material. The Debye–Waller factors are # 2009 International Union of Crystallography deduced from generalized phonon densities of states which were derived from Printed in Singapore – all rights reserved first principles using the WIEN2k and the ABINIT codes. 1. Introduction diffraction. In both techniques it is obtai