Spontaneous polarizations of ultrashort-period epitaxial KNbO3/(KTaO3)m superlattices: An ab initio investigation

Shaogang Hao; Gang Zhou; Xiaosu Wang; Jian Wu; Wenhui Duan; Bing-Lin Gu
June 2005
Applied Physics Letters;6/6/2005, Vol. 86 Issue 23, p232903
Academic Journal
Ab initio calculations reveal that ultrashort-period epitaxial KNbO3/(KTaO3)m superlattice exhibits typical ferroelectricity when m=1 or 2; while it becomes paraelectric when m>=3. We observe considerable and tantamount dipole moment in each cell, which can be attributed to the continuity of dipole moment at the interface and the short period of the heterostructure. The polarization behavior of KNbO3/KTaO3 superlattices sensitively depends upon the ratio of two constituents. Our results directly support the experimental finding of the antiferroelectric behavior in the 1×1 KNbO3/KTaO3 superlattice.


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