Nanostructured Heusler-compounds as model systems for thermoelectric materials

我们专注于Heusler化合物作为纳米结构热电材料的模型系统。在理论和实验的共同努力下，我们通过互补的“自上而下”和“自下而上”的方法实现了赫斯勒纳米结构。理论项目（Felser）根据电子结构和输运性质的第一性原理计算选择材料和材料组合。本文将特别关注纳米结构材料界面特性的计算。纳米结构材料采用“自下而上”的策略制备成人工超晶格结构（Jakob），并采用“自上而下”的方法制备成自发相分离的块状材料（Balke+ populloh）。为了实现可靠的结构-性能关系，仔细表征结构和热电性能（Weidenkaff+ populh）是必不可少的。建立了不同实验与理论方案之间的快速信息交换。这允许迭代地提高样本的质量，并在这个资助期的计算中实现现实的样本结构。有了这样的密切合作，详细了解纳米结构如何影响Heusler材料的热电性能将实现。

We focus on Heusler compounds as model systems for nanostructured thermoelectric materials. In a combined effort of theory and experiment we implement Heusler nanostructures by complementary ’top down’ and ‘botttom up’ approaches. The theory project (Felser) selects the materials and material combinations based on first principle calculations of the electronic structure and transport properties. A special focus will be given to the calculation of interface properties of the nanostructured materials. The nanostructured materials are prepared as artificial superlattice structures using a ‘bottom up’ strategy (Jakob) and as spontaneously phase separated bulk materials in a ’top down’ approach (Balke+Populoh). A careful characterization of structural and thermoelectric properties (Weidenkaff+Populoh) is essential in order to achieve reliable structure-property relationships. A fast information interchange between the different experiments and the theory project is established. This allows to improve iteratively the quality of the samples and to implement the realistic sample structure in the calculations in this funding period. With such a close cooperation a detailed understanding how nanostructuring influences the thermoelectric properties of Heusler materials will be achieved.