Abstract
Piezoelectric materials have the intrinsic reversible ability to convert a mechanical strain into an electric field and their applications touch our daily lives. However, the complex physical mechanisms linking mechanical and electrical properties make these materials hard to understand. Computationally onerous models have historically been unable to adequately describe dynamic phenomena inside real piezoelectric materials, and are often limited to over-simplified first-order analytical, quasi-static, or unsatisfying phenomenological numerical approaches. We present a generalized dynamic analytical model based on first-principles that is efficiently computable and better describes these exciting materials, including higher-order coupling effects. We illustrate the significance of this model by applying it to the important 3m crystal symmetry class of piezoelectric materials that includes lithium niobate, and show that the model accurately predicts the experimentally observed impedance spectrum. This dynamic behavior is a function of almost all intrinsic properties of the piezoelectric material, so that material properties, including mechanical, electrical, and dielectric coefficients, can be readily and simultaneously extracted for any size crystal, including at the nanoscale; the only prior knowledge required is the crystal class of the material system. In addition, the model's analytical approach is general in nature, and can increase our understanding of traditional and novel ferroelectric and piezoelectric materials, regardless of crystal size or orientation.