Analysis of the ferroelectric phase transition in BaAl 2 O 4 by group theoretical methods and first-principles calculations
作者： H. T. Stokes , C. Sadate , D. M. Hatch , L. L. Boyer , M. J. Mehl
DOI: 10.1103/PHYSREVB.65.064105
关键词:
摘要: Group theoretical methods are applied to a ferroelectric phase transition in barium aluminate (BaAl 2 O 4 ). The atomic displacements from x-ray-diffraction data decomposed into four modes: primary order parameter andthree secondary parameters. spontaneous polarization P s is shown arise parameter, resulting very small value of , as typical other improper ferroelectrics. Using first-principles computational method, we show that the becomes unstable. and driven? at transition. Through coupling, nonzero then drives parameters values well.
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