Journal
PHYSICAL REVIEW B
Volume 65, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.65.064105
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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 P-s is shown to arise from a secondary order parameter, resulting in a very small value of P-s, 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.
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