Dresden 2014 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session
MM 18.22: Poster
Montag, 31. März 2014, 18:00–20:00, P4
On low-energy electronic excitations in the Ti1−xAlxN-system — •Simon Lamowski, Torsten Weißbach, and Jens Kortus — TU Bergakademie Freiberg, Institut für TheoretischePhysik, Leipziger Straße 23, 09599 Freiberg, Germany
Layered structures of Ti1−xAlxN were experimentally characterized by electron energy-loss spectroscopy (EELS) scanned along a direction perpendicular to the interface. By means of ab initio Density Functional Theory (DFT) calculations using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the Elk code [1] we investigated structural and electronic factors which influence the EELS up to an energy-loss of 60 eV.
The stability of different structures are calculated with a cluster expansion technique as implemented in the ATAT program package [2].
Further, we go beyond standard DFT by using time-dependent DFT with the bootstrap kernel [3]. This enables us to use time-dependent DFT in calculation for crystalline solids.
[1] Dewhurst K, et al. Elk. Version: 2.2.09 Available from: http://elk.sourceforge.net/
[2] van de Walle A, et al. ATAT. Version: 2.71 Available from: http://www.brown.edu/Departments/Engineering/Labs/avdw/atat/
[3] Sharma S, et al. Physical Review Letters; 2011; 107(18): 186401