Summary
Surface optical spectroscopies are non-destructive and capable of operation within a wide range of environments. Their potential for materials characterization can only be exploited fully, however, when the physical mechanisms giving rising to optical features are well understood. Here we use large-scale numerical simulations to investigate two highly relevant and at the same time prototypical cases from first principles: (i) the origin of the optical anisotropy oscillations accompanying the thermal oxidation of Si(001) and (ii) the modification of the Si(001) surface optical response upon adsorption of 9,10-phenanthrenequinone. It is demonstrated to what extent strain, molecular transitions and adsorption-modified Si bulk wave functions contribute to the surface optical anisotropy.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
R. Del Sole, Solid State Commun. 37, 537 (1981).
F. Manghi, R. Del Sole, A. Selloni, and E. Molinari, Phys. Rev. B 41, 9935 (1990).
P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965).
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
J. Dabrowski and H.-J. Müssig, Silicon Surfaces and Formation of Interfaces (World Scientific, Singapore, 2000).
T. Yasuda, S. Yamasaki, M. Nishizawa, N. Miyata, A. Shklyaev, M. Ichikawa, T. Matsudo, and T. Ohta, Phys. Rev. Lett. 87, 037403 (2001).
T. Yasuda, M. Nishizawa, N. Kumagai, S. Yamasaki, H. Oheda, and K. Yamabe, Thin Solid Films 455-456, 759 (2004).
H. Watanabe, K. Kato, T. Uda, K. Fujita, M. Ichikawa, T. Kawamura, and K. Terakura, Phys. Rev. Lett. 80, 345 (1998).
H. Kageshima and K. Shiraishi, Phys. Rev. Lett. 81, 5936 (1998).
T. Nakayama and M. Murayama, Appl. Phys. Lett. 77, 4286 (2000).
A. Incze, R. Del Sole, and G. Onida, Phys. Rev. B 71, 035350 (2005).
W. G. Schmidt, F. Fuchs, A. Hermann, K. Seino, F. Bechstedt, R. Paßmann, M. Wahl, M. Gensch, K. Hinrichs, N. Esser, S. Wang, W. Lu, and J. Bernholc, J. Phys.: Condens. Matter 16, S4323 (2004).
F. Fuchs, W. G. Schmidt, and F. Bechstedt, J. Phys. Chem. B (accepted).
T. Yamasaki, K. Kato, and T. Uda, Phys. Rev. Lett. 91, 146102 (2003).
R. Shioda and J. van der Weide, Phys. Rev. B 57, R6823 (1998).
W. G. Schmidt, F. Bechstedt, and J. Bernholc, Phys. Rev. B 63, 045322 (2001).
K. Fujita, H. Watanabe, and M. Ichikawa, Appl. Phys. Lett. 70, 2807 (1997).
C. A. Hacker and R. J. Hamers, J. Phys. Chem. B 107, 7689 (2003).
L. Fang, J. Liu, S. Coulter, X. Cao, M. P. Schwartz, C. Hacker, and R. J. Hamers, Surf. Sci. 514, 362 (2002).
A. Hermann, W. Schmidt, and F. Bechstedt, J. Phys. Chem. B 109, 7928 (2005).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2006 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Schmidt, W.G., Hermann, A., Fuchs, F., Preuss, M. (2006). Large-Scale Simulations for Understanding Surface Optical Spectra. In: Nagel, W.E., Resch, M., Jäger, W. (eds) High Performance Computing in Science and Engineering’ 05. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-29064-8_6
Download citation
DOI: https://doi.org/10.1007/3-540-29064-8_6
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-28377-5
Online ISBN: 978-3-540-29064-3
eBook Packages: Mathematics and StatisticsMathematics and Statistics (R0)