Effective Hamiltonian methods for predicting the electrocaloric behavior of BaTiO 3

S. P. Beckman, L. F. Wan, Jordan A. Barr, Takeshi Nishimatsu

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)

Abstract

The perovskite crystal BaTiO 3 is modeled using a first-principles based effective Hamiltonian and molecular dynamics simulations are performed to estimate the pyroelectric response. The electrocaloric temperature change, ΔT, is calculated for different temperatures and externally applied electric fields. It is found that it is possible to achieve a large ΔT, around 5-6 K, for a relatively small electric field gradient, less than 100 kV/cm, if the applied fields have a small absolute magnitude.

Original languageEnglish
Pages (from-to)254-257
Number of pages4
JournalMaterials Letters
Volume89
DOIs
Publication statusPublished - 2012 Dec 15

Keywords

  • BaTiO
  • Electrocaloric effect
  • Pyroelectric
  • Simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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