Berlin 2008 – scientific programme
Parts | Days | Selection | Search | Downloads | Help
TT: Fachverband Tiefe Temperaturen
TT 35: Transport: Nanoelectronics I - Quantum Dots, Wires, Point Contacts 3
TT 35.5: Talk
Thursday, February 28, 2008, 15:00–15:15, H 3010
Maximally-localized Wannier functions within the FLAPW method applied to ballistic transport in thin metallic wires — •Y. Mokrousov1, N.-P. Wang1, F. Freimuth2, B. Hardrat1, S. Blügel2, and S. Heinze1 — 1Institute of Applied Physics, University of Hamburg, Jungiusstrasse 11, 20355 Hamburg, Germany — 2Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany
We report on the development of a ballistic transport code for one-dimensional systems based on maximally-localized Wannier functions (MLWFs) [1] constructed within the full-potential linearized augmented plane-wave (FLAPW) method [2,3]. We describe the details of the MLWFs construction from the FLAPW wavefunctions choosing a monoatomic Pt chain as a model system. For the calculation of ballistic transport, we apply the Landauer formalism using Green’s functions. The Hamiltonian of the system including a scattering region attached to semi-infinite leads is constructed from the MLWFs which serve as a localized basis set. The open boundary conditions are treated by replacing the leads by their self-energies obtained via the decimation technique. From the Green function we can immediately calculate the conductance of the system. As a first application of the approach, we study the transition from the contact to the tunneling regime in thin Pt wires by a stretched bond.
[1] N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)
[2] Y. Mokrousov et. al., Phys. Rev. B 72, 045402 (2005)
[3] www.flapw.de