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HL: Fachverband Halbleiterphysik

HL 48: Poster 2

HL 48.5: Poster

Donnerstag, 26. März 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).