Dresden 2011 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 87: ZnO: Growth and Defects
HL 87.1: Vortrag
Freitag, 18. März 2011, 10:15–10:30, POT 51
Structural parameters of ZnMgO from first principles and experiment — •Marcel Giar1, Thomas Wassner2, Bernhard Laumer1,2, Martin Eickhoff1, and Christian Heiliger1 — 1I. Physikalisches Institut, Justus-Liebig-Universität, D-35392 Giessen, Germany — 2Walter Schottky Institut, Technische Universität München, Am Coulombwall 3, D-85748 Garching, Germany
Recent experimental research on the variation of the lattice parameters of wurtzite ZnMgO with the Mg content x(Mg) show that the lattice parameter a strongly depends on the thickness of the prepared thin films. For layers with a thickness of about 300nm grown by molecular beam epitaxy a is found to be independent of x [1] whereas for thin films of 1µm we find an increase in a with increasing x. We conduct cell relaxations keeping the lattice parameter a fixed in the basal plane as well as complete cell relaxations using the LDA and a supercell approach to account for both effects known from experiment. We further employ alloy statistics to consider different alloy configurations inside the supercell. Theoretical and experimental results for the lattice constants a and c and related parameters are compared showing a good qualitative agreement.
[1] T. A. Wassner, B. Laumer, S. Maier, A. Laufer, B. K. Meyer, M. Stutzmann, M. Eickhoff, J. Appl. Phys. 105, 023505 (2009)