Ab Initio Calculations of Structure-property Relationships (Seed Project)


Structure-property relationships are central to materials design because they enable the prediction of novel candidate compounds with desirable properties.

The seed project has been developing novel methods to formally derive structure-property relationships in crystalline systems from first-principles electronic structure quantum mechanical calculations in an automated fashion.

Effect of nearest-neighbor (Ga,In) bonds *a*,*b* in on various anisotropic properties relevant to III-V optoelectronic devices. Color-coded spheres represent the effect of chemical ordering along each bond.

This work was featured on the cover of Nature Materials.

Faculty
Axel van de Walle