Understanding and enhancing polarization in complex materials

Recent advances in theoretical methods and high-performance computing allow for reliable first-principles investigations of complex materials. This article focuses on calculating and predicting the properties of piezoelectrics and "designing" new materials with enhanced piezoelectric responses. This paper considers two systems: boron-nitride nanotubes (BNNTs) and polymers in the polyvinylidene fluoride (PVDF) family.