Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3

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  • 20 June 2008
Abstract
The magnetic and ferroelectric (FE) properties of TbMnO3 were investigated on the basis of relativistic density functional theory (DFT) calculations. We show that, due to spin-orbit coupling, the spin-spiral plane of TbMnO3 can be either the bc- or ab-plane, but not the ac-plane. As for the mechanism of FE polarization, our work reveals that the "pure electronic" model by Katsura, Nagaosa and Balatsky is inadequate in predicting the absolute direction of FE polarization. Our work indicates that to determine the magnitude and the absolute direction of FE polarization in spin-spiral states, it is crucial to consider the displacements of the ions from their centrosymmetric positions.

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