Abstract
We have measured the lattice distortion around As (acceptor) and Br (donor) in CdTe with fluorescence detected X-ray absorption spectroscopy. We could experimentally verify the lattice relaxation with a bond length reduction of 8% around the As atom as inferred indirectly from ab initio calculations of the electric field gradient performed with the WIEN97 package in comparison with the measured value in a Perturbed Angular Correlation experiment as recently reported. We have complemented our own calculations of relaxation with WIEN97 with calculations using the FHI96md pseudo-potential program, which allows the use of larger super-cell sizes. Encouraged by the good agreement between experiment and model calculation for As in CdTe as well as similarly for the isovalent Se in CdTe, we extended our investigation to Br in CdTe, where the electric field gradient has also been measured, and could not only verify the derived lattice expansion around Br with our EXAFS analysis but additionally observe fractions of Br in the A-center as well as in a DX-center configuration.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Lany S. et al., Phys. Rev., B 62 (2000), R2259.
Ostheimer V. et al., Phys. Rev., B 68 (2003), 235206.
Lany S., Elektronische und strukturelle Eigenschaften von Punktdefekten in II-VI Halbleitern, PhD thesis, Universität des Saarlandes, Saarbrücken, Shaker, Aachen, 2003 ISBN 3-8322-1302-3.
Stadler W. et al., Phys. Rev., B 51 (1995), 10619.
Park C. H. and Chadi D. J., Phys. Rev., B 52 (1995), 11884.
Lany S. et al., Physica, B 302–303 (2001), 114 and ref. therein.
Rehr J. J., Mustre de Leon J., Zabinsky S. I. and Albers R. C., J. Am. Chem. Soc. 113 (1991), 5135.
Stern E. A., Newville M., Ravel B., Yacoby Y. and Haskel D., Physica, B 208 & 209 (1995), 117.
Newville M., Livins P., Yacoby Y., Rehr J. J. and Stern E. A., Phys. Rev., B 47 (1993), 14126.
Blaha P., Schwarz K. and Luitz J., WIEN97, A Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties, Karlheinz Schwarz, TU Wien, Austria, 1999, ISBN 3-9501031-0-4.
Bockstedte M., Kley A., Neugebauer J. and Scheffler M., Comput. Phys. Comm. 107 (1997), 187.
Koteski V., Ivanovic N., Haas H., Holub-Krappe E. and Mahnke H.-E., NIM, B 200 (2003), 60.
Koteski V., Haas H., Holub-Krappe E., Ivanovic N., Mahnke H.-E., Phys. Scr. T115 (2005), 369.
Mahnke H.-E., Haas H., Holub-Krappe E., Koteski V., Novakovic N., Fochuk P. and Panchuk O., Thin Solid Films 480–481 (2005), 279.
Acknowledgements
The authors are grateful to the HASYLAB staff at DESY, in particular to N. Haack, E. Welter, and J. Wienold. We thank E. Holub-Krappe for her help in the early phase and H. Rossner for his advice on analysis and fitting of the data and P. Szimkowiak for his help in sample preparation. Help in sample preparation is also acknowledged for the As implantation by M. Friedrich (FZ Rossendorf), and crystal thinning and PL tests by S. Lany, F. Wagner and H. Wolf (University Saarbrücken). We further thank J. Bollmann and J. Weber from the TU Dresden, S. Lany and T. Wichert from the U Saarbrücken, and B. Cekic from VINĈA.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Mahnke, HE., Haas, H., Koteski, V. et al. Experimental Verification of Calculated Lattice Relaxations Around Impurities in CdTE. Hyperfine Interact 158, 353–359 (2004). https://doi.org/10.1007/s10751-005-9053-z
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10751-005-9053-z
Key Words
- calculations with DFT theories with LAPW and pseudo-potential methods
- dopants in CdTe
- fluorescence detected X-ray absorption
- lattice relaxation
- local structure