Title :
Understanding and enhancing polarization in complex materials
Author :
Bernholc, Jerry ; Nakhmanson, Serge M. ; Nardelli, Marco Buongiorno ; Meunier, Vincent
Author_Institution :
North Carolina State Univ., USA
Abstract :
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.
Keywords :
chemistry computing; dielectric polarisation; nanotubes; piezoelectric materials; piezoelectricity; polymers; BNNT; PVDF family; boron-nitride nanotubes; complex material polarization; dipole moment; first-principle investigations; high-performance computing; material design; piezoelectric properties; piezoelectric responses; polymers; polyvinylidene fluoride; Capacitive sensors; Crystalline materials; Electrons; Ferroelectric materials; Piezoelectric materials; Piezoelectric polarization; Pyroelectricity; Semiconductor materials; Stress; Wave functions;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/MCSE.2004.78
