Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides

In order to enable computational discovery of novel high-k dielectric materials, we propose a fitness model (energy storage density) that includes the dielectric constant, bandgap, and intrinsic breakdown field. This model, used as a fitness function in conjunction with first-principles calculations and the global optimization evolutionary algorithm USPEX, efficiently leads to practically important results.

The inorganic–organic hybrid zinc phosphite poly[(μ₃-hydrogen phosphito-κ³O:O′:O′′)(piperidin-1-ium-4-car­box­yl­ate-κO)zinc(II)]

A new inorganic–organic hybrid zinc phosphite features an unusual (3,4)-connected two-dimensional inorganic zinc–phosphite layer with organic piperidin-1-ium-4-carboxyl­ate ligands appended to the sheets and protruding into the inter­layer region.