Interplay of structure, magnetism and superconductivity in 122 pnictides: Crystal growth, thermodynamics, and first-principle calculations

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By combining crystal growth, structural analysis, thermodynamic measurements and density functional theory, we expect to obtain important information on the interplay of structure, magnetism, and superconductivity in the novel iron pnictide compounds. We will focus on systems where the complete phase diagram can be explored by doping and hydrostatic pressure, e.g., Ba(Fe,Co)2As2. Additionally, spectroscopies such as near-edge X-ray absorption and inelastic neutron scattering are at our disposal. To measure truly intrinsic properties, the availability of well characterized high-quality single crystals is mandatory. Therefore, a considerable effort will be put into optimizing the crystal growth process. Experiments will be complemented by first-principles calculations of structural, electronic, dynamical and thermodynamical properties, to foster an interpretation of the data from a microscopic point of view.