Přednášející: Frank Grosse, Paul Drude Institute for Solid State Electronics, Berlin, Germany
Místo: Seminar Room, "A" Building, Cukrovarnická 10, Praha 6
Pořadatelé: Oddělení optických materiálů
Frank Grosse
Paul Drude Institute for Solid State Electronics, Berlin, Germany
The manyfold of involved physical effects and the complexity of interesting systems in the field of materials science and condensed matter physics require collaborated experimental and theoretical efforts. Computer simulations provide the necessary link between theory and experiment whereby ab initio calculations employing density functional theory (DFT) are routinely used if predictive calculations are necessary. However, due to the high computational demand, DFT remains restricted to small structures like molecules or periodic cells. If the focus is on larger systems with many atoms a multi-scale approach is necessary combining DFT with more coarse grained modeling like molecular dynamics or kinetic Monte Carlo simulations.
In my talk I will introduce concepts and results for experimentally motivated modeling in the field of semiconductors and oxides with emphasis on the role of DFT. Strain is a decisive design parameter in epitaxial growth influencing electronic and vibrational properties. At the example of oxide layers [1], phonons in nanostructures [2], and simulations of epitaxial growth [3, 4], modeling techniques are demonstrated related to the experimental questions of interest.
References
[1] F. Grosse, T. Watahiki, W. Braun, Thin Solid Films, doi:10.1016/j.tsf.2009.12.074, (2010).
[2] F. Grosse, R. Zimmermann, Phys. Rev. B 75, 235320 (2007).
[3] F. Grosse et al. Phys. Rev. Lett. 89, 116102 (2002).
[4] O. Romanyuk, F. Grosse, W. Braun Phys. Rev. B 79, 235330 (2009).
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