Dresden 2009 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 48: Poster 2
HL 48.5: Poster
Thursday, March 26, 2009, 15:00–17:30, P2
Theoretical investigation of Cu-Containing with different valance structure type BaCu2S2, Li2CuSb and LiCuS. — •S. Soliman1, Gerhard H. Fecher1, A. Elfalaky2, and Claudia Felser1 — 1Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg - University, 55099 Mainz — 2Department of Physics, Faculty of Science, Zagazig University, Zagazig, Egypt
This work reports on the structural investigation of Cu-containing, with different ternary structure type BaCu2S2, Li2CuSb and LiCuS. The unusual semiconductor properties exhibited by these Cu-contaning have attracted much attention. Using the scalar-relativistic full potential linearized augmented plane wave method (FLAPW).The exchange-correlation functional was evaluated within the GGA, using the Perdew-Burke-Ernzerhof parametrization. The investigation on the equilibrium lattice parameters, the equilibrium atomic position in the unit cell, and inter atomic distances is bing carried out. The band structure and density of states (DOS) have been calculated and compered to the available experimental and theoretical results.
The authors gratefully acknowledge financial support by the DfG (Research Unit 559).