LMU Headline LMU M;uuml;nchen Fakultät Chemie und Pharmazie


SPR-TB-KKR band structure program package

The SPR-TB-KKR program package is a collection of electronic structure programs
that allows to deal with nearly any 3D- and 2D- systems making use of the screened or tight-binding (TB) KKR-formalism as developed and described by R. Zeller et al. ( Phys. Rev. B 52, 8807 (1995)).
A separate program allows in addition to deal with commensurate 0D-subsystems embedded in a 3D- or 2D-host system.

The package originates from the TB-KKR package developed by the group of P.H. Dederichs;
in particular B. Drittler, P. Mavropoulos, N. Papanikolaou, K. Wildberger and R. Zeller.
The main features and functionalities of the Munich SPR-KKR-package, as for example
the spin-polarised relativistic mode, CPA alloy approach, non-collinear magnetism,
relativistic transport and the LSDA+U mode, have been introduced by H. Ebert, J. Minar and V. Popescu in collaboration with P.H. Dederichs' group.

As application of the complex program package requires a certain amount of experience access is given only to experienced users within a collaboration with one of the developer groups in Jülich or Munich. To apply for a licence, please contact the authors for more information and add a brief description of the planned investigations.


Zuletzt aktualisiert am Freitag, den 15. März 2013 um 16:20 Uhr
Impressum - Kontakt