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 Groot^1,2 — ¹Radboud 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 (C_nH_2n+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.