Effect of spin frustration and spin-orbit coupling on the ferroelectric polarization in multiferroic YMnO3

Chonggui Zhong; Qing Jiang; Hua Zhang; Xuefan Jiang
June 2009
Applied Physics Letters;6/1/2009, Vol. 94 Issue 22, p224107
Academic Journal
Based on density functional theory, we investigate the mechanism of ferroelectric polarization of hexagonal YMnO3 with noncollinear magnetic structure calculations. By comparing the electronic structure of different magnetic ordering, we are surprised that, due to triangular spin frustration and spin-orbit (SO) coupling, the Y 4d states are strongly hybridized with O(3,4) 2p ones, while the hybridizations of Mn 3d with O(1,2) 2p states are reduced correspondingly. The large anomalies in Born effective charges on off-centering Y and O ions manifest that the Y d0-ness with rehybridization is the driving force for the ferroelectricity, which provides a first-principle understanding of multiferroicity in YMnO3.


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