Studies of perovskite materials for high-performance storage media, piezoelectric, and solar energy conversion devices
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Author(s)
Nelson, Keith Adam
Yeh, Ka-Lo
Bennett, Joseph W.
Grinberg, Ilya
Qi, Tingting
Rappe, Andrew M.
Shin, Young-Han
Date Issued
September 2011
Journal
Proceedings of the Department of Defense High Performance Computing Modernization Program Users Group Conference, 2010
Publisher
Institute of Electrical and Electronics Engineers (IEEE)
Citation
Qi, Tingting et al. “Studies of Perovskite Materials for High-Performance Storage Media, Piezoelectric, and Solar Energy Conversion Devices.” IEEE, 2010. 249–258. © 2010 IEEE.
Version
Final published version
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 PbTiO[subscript 3] polarization switching time period is on the scale of 10 pico seconds. Structural and electronic properties of a semiconductor non-oxide perovskite BaZrS[subscript 3] 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.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1109/HPCMP-UGC.2010.19
