Understanding and enhancing polarization in complex materials

Jerry Bernholc, Serge M. Nakhmanson, Marco Buongoro Nardelli, Vincent Meunier

Research output: Contribution to journalReview articlepeer-review

16 Scopus citations


The techniques to calculate and predict the properties of piezoelectrics and 'designing' new materials with enhanced piezoelectric responses, are discussed. A density functional theory (DFT) predicts the electron distribution obtained from one electron wave function, which satisfy the Schrödinger like equations. In calculating polarization, the methodology is actually subtle because, in a polar material, the build-in-field is compensated by charge buildup at its surface. Coupled with exponentially expanding hardware capabilities, increasingly sophisticated theoretical methods and computational techniques will enhance the role of material in satisfying technological needs.

Original languageEnglish (US)
Pages (from-to)12-21
Number of pages10
JournalComputing in Science and Engineering
Issue number6
StatePublished - Nov 2004

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Engineering


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