Dresden 2014 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 20: Correlated Electrons: Spin Systems and Itinerant Magnets - Frustrated Magnets II
TT 20.7: Vortrag
Montag, 31. März 2014, 16:45–17:00, HSZ 304
Electronic structure and magnetism of libethenite - Cu2PO4OH — Miriam Schmitt1, Oleg Janson2, Stefan Lebernegg2, and •Helge Rosner2 — 1Universität Kaiserslautern, 67663 Kaiserslautern — 2Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden
The spin 1/2 compound Cu2PO4OH attracted interest not only by its unusual crystal structure containing a combination of edge shared CuO4 chains linked by Cu2O8 dimers, but also by the formation of a spin gap at low temperatures. Recently, a tetramer model was suggested in a combined experimental and theoretical study [1]. Based on density functional band structure calculations we suggest that the simple tetramer model should be refined by additional intra- and inter-tetramer exchange couplings for an accurate description of the magnetic properties of libethenite.