[Zurück]

K. Held, O. K. Andersen, M. Feldbacher, A. Yamasaki, Y. Yang:
"Bandstructure meets many-body theory: the LDA+DMFT method";
Journal of Physics: Condensed Matter, 20 (2008), S. 064202-1 - 064202-7.

Ab initio calculation of the electronic properties of materials is a major challenge for solid-state theory. Whereas 40 years' experience has proven density-functional theory (DFT) in a suitable form, e.g. local approximation (LDA), to give a satisfactory description when electronic correlations are weak, materials with strongly correlated electrons, say d- or f-electrons, remain a challenge. Such materials often exhibit 'colossal' responses to small changes of external parameters such as pressure, temperature, and magnetic field, and are therefore most interesting for technical applications.

Encouraged by the success of dynamical mean-field theory (DMFT) in dealing with model Hamiltonians for strongly correlated electron systems, physicists from the bandstructure and many-body communities have joined forces and developed a combined LDA+DMFT method for treating materials with strongly correlated electrons ab initio. As a function of increasing Coulomb correlations, this new approach yields a weakly correlated metal, a strongly correlated metal, or a Mott insulator.

In this paper, we introduce the LDA+DMFT method by means of an example, LaMnO3. Results for this material, including the 'colossal' magnetoresistance of doped manganites, are presented. We also discuss the advantages and disadvantages of the LDA+DMFT approach.

http://dx.doi.org/10.1088/0953-8984/20/6/064202

http://dx.doi.org/10.1088/0953-8984/20/6/064202