Issue No.06 - November/December (2004 vol.6)
Jerry Bernholc , North Carolina State University
Serge M. Nakhmanson , North Carolina State University
Marco Buongiorno Nardelli , North Carolina State University
Vincent Meunier , Oak Ridge National Laboratory
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2004.78
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. The authors consider two systems: boron-nitride nanotubes (BNNTs) and polymers in the polyvinylidene fluoride (PVDF) family.
Jerry Bernholc, Serge M. Nakhmanson, Marco Buongiorno Nardelli, Vincent Meunier, "Understanding and Enhancing Polarization in Complex Materials", Computing in Science & Engineering, vol.6, no. 6, pp. 12-21, November/December 2004, doi:10.1109/MCSE.2004.78