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DS: Fachverband Dünne Schichten
DS 19: Poster I: Multiferroics (jointly with MA, DF, KR, TT), Spins in organic materials (jointly with MA), FePt Nanoparticles (jointly with MA, MM)
DS 19.16: Poster
Dienstag, 27. März 2012, 12:15–15:15, Poster A
The first principle study of Cu-based hybrids — •Pegah Zolfaghari1, Gilles A de Wijs1, and Robert A de Groot1,2 — 1Electronic Structure of Materials, Institute for Molecules and Materials, Faculty of Science, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands — 2Solid State Materials for Electronics, Zernike Institute for Advanced Materials, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands
Hybrids, organic-inorganic materials, in the perovskite-type layer structures with the general formula (CnH2n+1NH3)2MCl4 in which n=0, 1,2, ..., and M represents a divalent transition metal ion, have been extensively studied in recent years. Among these series of hybrids, the copper compounds are the most interesting ones. Firstly, the divalent metal Cu2+ is a strong Jahn-Teller ion, as a result different structual transitions in these materials occur. Secondly, the magnetic intra-layer interactions are ferromagnetic.
The density functional (DFT) calculations were applied to study the (NH4)2CuCl4 and (C2H5NH3)2CuCl4 compounds. The magnetic and electronic properties were investigated. The calculations reveal that the compounds have a stable, layered ferromagnetic ground state that is consistent with experimental results.