Berlin 2012 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 26: Poster Session: Heterostructures - Preparation and Characterization - Impurities / Amorphous Semiconductors

HL 26.13: Poster

Monday, March 26, 2012, 16:00–19:00, Poster D

Ab-initio phase diagram of the copper-oxygen system — •Bianca Eifert, Markus Heinemann, and Christian Heiliger — I. Physikalisches Institut, Justus Liebig University Giessen, D-35392, Germany

The different oxides of copper are of great interest as semiconductor materials, but it is experimentally challenging to produce the desired stoichiometry. The copper-oxygen system consists of metallic copper, gaseous oxygen and the three oxide phases cuprite (Cu2O), tenorite (CuO) and paramelaconite (Cu4O3). Full structural relaxations of all phases were performed employing first-principles density functional theory (DFT) calculations with different exchange-correlation functionals, and phase diagrams were constructed from these results. The ab-initio approach allows us to examine phases at chemical potentials at which they are not thermodynamically stable in order to better understand the energetic situation of the system.