Understanding and enhancing polarization in complex materials

The techniques to calculate and predict the properties of piezoelectrics and 'designing' new materials with enhanced piezoelectric responses, are discussed. A density functional theory (DFT) predicts the electron distribution obtained from one electron wave function, which satisfy the Schrödinger like equations. In calculating polarization, the methodology is actually subtle because, in a polar material, the build-in-field is compensated by charge buildup at its surface. Coupled with exponentially expanding hardware capabilities, increasingly sophisticated theoretical methods and computational techniques will enhance the role of material in satisfying technological needs.