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Analysis of the ferroelectric phase transition in BaAl2O4 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
February 1, 2002

Group theoretical methods are applied to a ferroelectric phase transition in barium aluminate (BaAl2O4). 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 Ps is shown to arise from a secondary order parameter, resulting in a very small value of Ps, 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.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

February 1, 2002

Volume

65

Issue

6

Start / End Page

641051 / 641054
 

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 BaAl2O4 by group theoretical methods and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics, 65(6), 641051–641054.
Stokes, H. T., C. Sadate, D. M. Hatch, L. L. Boyer, and M. J. Mehl. “Analysis of the ferroelectric phase transition in BaAl2O4 by group theoretical methods and first-principles calculations.” Physical Review B - Condensed Matter and Materials Physics 65, no. 6 (February 1, 2002): 641051–54.
Stokes HT, Sadate C, Hatch DM, Boyer LL, Mehl MJ. Analysis of the ferroelectric phase transition in BaAl2O4 by group theoretical methods and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2002 Feb 1;65(6):641051–4.
Stokes, H. T., et al. “Analysis of the ferroelectric phase transition in BaAl2O4 by group theoretical methods and first-principles calculations.” Physical Review B - Condensed Matter and Materials Physics, vol. 65, no. 6, Feb. 2002, pp. 641051–54.
Stokes HT, Sadate C, Hatch DM, Boyer LL, Mehl MJ. Analysis of the ferroelectric phase transition in BaAl2O4 by group theoretical methods and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2002 Feb 1;65(6):641051–641054.

Published In

Physical Review B - Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

February 1, 2002

Volume

65

Issue

6

Start / End Page

641051 / 641054