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.
Published in:
Computing in Science & Engineering
(Volume:6
,
Issue:
6
)
Date of Publication: Nov.-Dec. 2004