Forecast of piezoelectric properties of crystalline materials from first principles calculation

Abstract

In this paper, forecast of piezoelectric tensors are presented. Piezo crystals including quartz, quartz-like crystals, known and novel crystals of langasite-type structure are treated with density-functional perturb theory (DFPT) using plane-wave pseudopotentials method, within the local density approximation (LDA) to the exchange-correlation functional. Compared with experimental results, the ab initio calculation results have quantitative or semi-quantitative accuracy. It is shown that first principles calculation opens a door to the search and design of new piezoelectric material. Further application of first principles calculation to forecast the whole piezoelectric properties are also discussed. © 2006 IOP Publishing Ltd.