Effective Hamiltonian methods for predicting the electrocaloric behavior of BaTiO 3

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

doi:10.1016/j.matlet.2012.08.102

Effective Hamiltonian methods for predicting the electrocaloric behavior of BaTiO ₃

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

Materials Design Division

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	254-257
Number of pages	4
Journal	Materials Letters
Volume	89
DOIs	https://doi.org/10.1016/j.matlet.2012.08.102
Publication status	Published - 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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title = "Effective Hamiltonian methods for predicting the electrocaloric behavior of BaTiO 3 ",

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.",

keywords = "BaTiO, Electrocaloric effect, Pyroelectric, Simulation",

author = "Beckman, {S. P.} and Wan, {L. F.} and Barr, {Jordan A.} and Takeshi Nishimatsu",

note = "Funding Information: The work of S.P.B., J.A.B., and L.F.W. was supported by the National Science Foundation (NSF) through Grant DMR-1037898 and DMR-1105641 . S.P.B. would like to thank the International Collaboration Center at the Tohoku University Institute for Materials Research for their support summer 2011. The work of T.N. was supported by Japan Society for the Promotion of Science (JSPS) through KAKENHI 23740230 . Computational resources were provided by the Center for Computational Materials Science, Institute for Materials Research (CCMS-IMR), Tohoku University. ",

year = "2012",

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doi = "10.1016/j.matlet.2012.08.102",

language = "English",

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journal = "Materials Letters",

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T1 - Effective Hamiltonian methods for predicting the electrocaloric behavior of BaTiO 3

AU - Beckman, S. P.

AU - Wan, L. F.

AU - Barr, Jordan A.

AU - Nishimatsu, Takeshi

N1 - Funding Information: The work of S.P.B., J.A.B., and L.F.W. was supported by the National Science Foundation (NSF) through Grant DMR-1037898 and DMR-1105641 . S.P.B. would like to thank the International Collaboration Center at the Tohoku University Institute for Materials Research for their support summer 2011. The work of T.N. was supported by Japan Society for the Promotion of Science (JSPS) through KAKENHI 23740230 . Computational resources were provided by the Center for Computational Materials Science, Institute for Materials Research (CCMS-IMR), Tohoku University.

PY - 2012/12/15

Y1 - 2012/12/15

N2 - 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.

AB - 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.

KW - BaTiO

KW - Electrocaloric effect

KW - Pyroelectric

KW - Simulation

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