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Regensburg 2013 – wissenschaftliches Programm

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DF: Fachverband Dielektrische Festkörper

DF 12: Poster 1

DF 12.60: Poster

Dienstag, 12. März 2013, 10:30–13:30, Poster D

First-principles study of inorganic-organic hybrids: (NH4)2CuCl4, (CH3NH3)2CuCl4 and (C2H5NH3)2CuCl4 — •Pegah Zolfaghari1, Gilles A de Wijs1, and Robert A de Groot1,21Radboud university Nijmegen, Electronic Structure of Materials,Institute for Molecules and Materials, Netherlands — 2Rijksuniversiteit Groningen, Solid State Materials for Electronics,Zernike Institute for Advanced Materials, Netherlands

Hybrid inorganic-organic compounds with the general formula (CnH2n+1NH3)2CuCl4 are an interesting class of new materials in condensed matter physics. These materials provide a considerable opportunity for scientific studies. The ferromagnetic intra-layer interactions in Cu2+ organic-inorganic hybrids enable magnetic applications in electronic devices. The organic blocks are essential for the synthesis by the self-assembly. We report electronic structure calculations based on first principles methods as well as the LDA+U method. A linear relation between the intra-layer interaction and tilting of the [CuCl6]4− octahedra is observed. The magnetic coupling between the octahedra shows a weak quasi 2-D nearest neighbor character. This results in relatively low Curie temperatures.

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