Issue No.06 - November/December (2004 vol.6)
Serge M. Nakhmanson , North Carolina State University
Jerry Bernholc , 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.
Serge M. Nakhmanson, Jerry Bernholc, 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