Axel van de Walle Developes Formalism to Represent Structure-property Relationships in Crystals

Axel van de Walle, Assistant Professor of Materials Science, has developed a general formalism to represent structure-property relationships in crystals. It enables the prediction, from a database of quantum mechanical calculations, of anisotropic material properties such as elasticity, piezoelectricity, dielectric constants, etc. As an application, he developed predictive models of anisotropic properties relevant to the design and optimization of III–V semiconductor epitaxial optoelectronic devices. This work was recently highlighted as the cover feature of Nature Materials. [Nature Article] [Commentary]