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

通过将晶体生长、结构分析、热力学测量和密度泛函理论相结合，我们有望获得关于新型铁肽化合物的结构、磁性和超导电性相互作用的重要信息。我们将集中在可以通过掺杂和静水压来探索完整相图的系统，例如，Ba(Fe，Co)2As2。此外，近边缘X射线吸收和非弹性中子散射等光谱学也可供我们使用。为了测量真正的内在特性，必须提供具有良好特性的高质量单晶。因此，在优化晶体生长工艺方面将付出相当大的努力。实验将得到结构、电子、动力学和热力学性质的第一性原理计算的补充，以促进从微观角度对数据进行解释。

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.