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Understanding and enhancing polarization in complex materials

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4 Author(s)
J. Bernholc ; North Carolina State Univ., USA ; S. M. Nakhmanson ; M. B. Nardelli ; V. Meunier

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 )