Project Details
Projekt
Ground- and excited-state properties of substrate-supported nanowires calculated from first principles
Applicants
Professor Dr. Simone Sanna; Professor Dr. Wolf Gero Schmidt; Dr. Stefan Martin Wippermann
Subject Area
Experimental Condensed Matter Physics
Term
from 2012 to 2020
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 194370842
The proposed subproject explores in microscopic detail the intertwinement of structural, vibrational and electronic properties of prototypical metal-induced atomic-scale nanowires formed on semiconductor substrates. In particular we are interested in the thermodynamics of these wires, their spin structure and the time evolution of their structural and electronic degrees of freedom during phase transitions. The calculations are based on density functional theory (DFT). We investigate on the one hand prototypical and wellestablished model systems such as In-Si(111) and Au-Si(hhk) surfaces. On the other hand, less well characterized systems such as silicide nanowires, Pb-Si(hhk), Au-Ge(001) and Au-Ge(hhk) surfaces are addressed. Our subproject provides (time dependent) atomic geometries, vibrational frequencies and eigenmodes as well as electronic structure information that inspire as well as help in the interpretation of measurements in the experimental groups E1...E7 and provide input for phenomenological models studied in the subproject T2.
DFG Programme
Research Units
