Berlin 2008 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 35: Transport: Nanoelectronics I - Quantum Dots, Wires, Point Contacts 3

TT 35.5: Vortrag

Donnerstag, 28. Februar 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