Regensburg 2013 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 14: Micromagetic Simulation and Electron Theory of Magnetism
MA 14.10: Vortrag
Dienstag, 12. März 2013, 11:45–12:00, H23
A comparison of magnetic and non-magnetic Compton profiles for locally dynamic correlated electrons of Fe, Ni and Cr. — •Liviu Chioncel1, Diana Benea2, Jan Minar3, Hubert Ebert3, Christoph Hugenschmidt4,5, Hubert Ceeh4, Michael Leitner6, and Peter Boeni4 — 1Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany — 2Faculty of Physics, Babes-Bolyai University, Ro-400084 Cluj-Napoca, Romania — 3Chemistry Department, University Munich, D-81377 München, Germany — 4Technische Universität München, Physik Department E21, D-85748 Garching, Germany — 5FRM II, Technische Universität München, D-85747 Garching, Germany — 6Technische Universität München, Physik Department E13, D-85748 Garching, Germany
The total and magnetically resolved Compton profiles are analyzed within the combined Density Functional and Dynamical Mean Field Theory (DMFT) for the transition metal elements Fe, Ni and Cr. A relative good agreement between the measured and computed Magnetic Compton profiles of Fe and Ni is obtained with the standard Local Density or the Generalized Gradient correction, while larger discrepancies are seen for the total Compton profile. Including many-body correlations captured by DMFT the computed Magnetic Compton profile is further improved, while no significant improvement is seen for the total Compton profile. We are lead to the conjecture that MCP encodes local correlations, while a correct theoretical description of the total CP may require the presence of non-local interactions.