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Analysis of the ferroelectric phase transition in (formula presented) by group theoretical methods and first-principles calculations

Publication ,  Journal Article
Stokes, HT; Sadate, C; Hatch, DM; Boyer, LL; Mehl, MJ
Published in: Physical Review B - Condensed Matter and Materials Physics
January 1, 2002

Group theoretical methods are applied to a ferroelectric phase transition in barium aluminate (formula presented) The atomic displacements from x-ray-diffraction data are decomposed into four modes: a primary order parameter and three secondary order parameters. The spontaneous polarization (formula presented) is shown to arise from a secondary order parameter, resulting in a very small value of (formula presented) as is typical of other improper ferroelectrics. Using a first-principles computational method, we show that the primary order parameter becomes unstable, and is driven to a nonzero value at the phase transition. Through coupling, the nonzero primary order parameter then drives the secondary order parameters to nonzero values as well. © 2002 The American Physical Society.

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Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 2002

Volume

65

Issue

6

Start / End Page

1 / 4

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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ICMJE
MLA
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Stokes, H. T., Sadate, C., Hatch, D. M., Boyer, L. L., & Mehl, M. J. (2002). Analysis of the ferroelectric phase transition in (formula presented) by group theoretical methods and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics, 65(6), 1–4. https://doi.org/10.1103/PhysRevB.65.064105
Stokes, H. T., C. Sadate, D. M. Hatch, L. L. Boyer, and M. J. Mehl. “Analysis of the ferroelectric phase transition in (formula presented) by group theoretical methods and first-principles calculations.” Physical Review B - Condensed Matter and Materials Physics 65, no. 6 (January 1, 2002): 1–4. https://doi.org/10.1103/PhysRevB.65.064105.
Stokes HT, Sadate C, Hatch DM, Boyer LL, Mehl MJ. Analysis of the ferroelectric phase transition in (formula presented) by group theoretical methods and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(6):1–4.
Stokes, H. T., et al. “Analysis of the ferroelectric phase transition in (formula presented) by group theoretical methods and first-principles calculations.” Physical Review B - Condensed Matter and Materials Physics, vol. 65, no. 6, Jan. 2002, pp. 1–4. Scopus, doi:10.1103/PhysRevB.65.064105.
Stokes HT, Sadate C, Hatch DM, Boyer LL, Mehl MJ. Analysis of the ferroelectric phase transition in (formula presented) by group theoretical methods and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(6):1–4.

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 2002

Volume

65

Issue

6

Start / End Page

1 / 4

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences