Analysis of the ferroelectric phase transition in BaAl2 O4 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
APA
Chicago
ICMJE
MLA
NLM
Stokes, H. T., Sadate, C., Hatch, D. M., Boyer, L. L., & Mehl, M. J. (2002). Analysis of the ferroelectric phase transition in BaAl2 O4 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 BaAl2 O4 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 BaAl2 O4 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 BaAl2 O4 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 BaAl2 O4 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