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TT: Fachverband Tiefe Temperaturen

TT 20: Correlated Electrons: Spin Systems and Itinerant Magnets - Frustrated Magnets II

TT 20.7: Talk

Monday, March 31, 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.