ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Descriptors for the structural stability of sp-d valent compounds

Date: 30.11.2015
Place: CECAM Workshop Big Data of Materials Science, Lausanne, Switzerland

Thomas Hammerschmidt

The prediction of the crystal structure of a material from only its chemical composition is one of the key challenges in materials design. Descriptors based on physically intuitive quantities like the number of valence electrons, the atomic volume and the electro-negativity can be used to set up structure maps that reach the predictive power of standard density-functional theory calculations. This talk will discuss the identification of suitable descriptors for the case of sp-d valent compounds by a systematic cluster analysis of experimentally observed compounds.

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