Studies of perovskite materials for high-performance storage media, piezoelectric, and solar energy conversion devices

Tingting Qi, Ilya Grinberg, Joseph W. Bennett, Young Han Shin, Andrew M. Rappe, Ka Lo Yeh, Keith A. Nelson

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

5 Scopus citations

Abstract

Perovskite materials are crucial in a variety of important technological applications. Using quantum-mechanical simulations and accurate molecular dynamics models, we have computationally investigated ferroelectric materials for applications in computer memory, piezoelectrics and photovoltaics. By tuning the applied electric pulses' shaping and delay separation, we find the lower limit for tetragonal PbTiO3 polarization switching time period is on the scale of 10 pico seconds. Structural and electronic properties of a semiconductor non-oxide perovskite BaZrS3 are investigated in detail. We also microscopically model relax or behavior demonstrated by the next generation piezoelectric devices, not only reproducing dielectric response but also revealing the significance of local crystal chemistry.

Original languageEnglish
Title of host publicationProceedings - 2010 DoD High Performance Computing Modernization Program Users Group Conference, HPCMP UGC 2010
Pages249-258
Number of pages10
DOIs
StatePublished - 2011
Externally publishedYes
Event2010 DoD High Performance Computing Modernization Program Users Group Conference, HPCMP UGC 2010 - Schaumburg, IL, United States
Duration: 14 Jun 201017 Jun 2010

Publication series

NameProceedings - 2010 DoD High Performance Computing Modernization Program Users Group Conference, HPCMP UGC 2010

Conference

Conference2010 DoD High Performance Computing Modernization Program Users Group Conference, HPCMP UGC 2010
Country/TerritoryUnited States
CitySchaumburg, IL
Period14/06/1017/06/10

Keywords

  • DFT
  • Perovskite
  • Piezoelectricity
  • Storage Media
  • solar energy conversion

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