Dresden 2003 – wissenschaftliches Programm

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MA: Magnetismus

MA 26: Elektronentheorie

MA 26.4: Vortrag

Donnerstag, 27. März 2003, 16:00–16:15, HSZ/401

Implementation of the LDA+U scheme within the KKR-bandstructure method — •Hubert Ebert and Alexander Perlov — Physikalische Chemie, Ludwig Maximilians Universit"at M"unchen Butenandtstrasse 5-13, Haus E, D-81377 M"unchen

The LDA+U scheme is an effective approach to include correlation effects into a band structure calculation that are not accounted for by local spin density functional theory. So far the LDA+U scheme was implemented only within band structure schemes that are based on the variational principle as the LMTO or the LAPW method. A corresponding implementation of the LDA+U scheme on the basis of the KKR-Green’s function method is presented. One of the advantages of such an implementation is a possibility to account for correlation effects for the calculations of electronic structure of disordered alloys in the framework of CPA (Coherent Potential Approximation). Results of applications to transition metal and actinide systems are discussed. As it is demonstrated using the KKR-Green’s function method in connection with the CPA (Coherent Potential Approximation) this allows in particular to deal with disordered systems.