Analysis of the Magnetic Structure and Ferroelectric Polarization of Monoclinic MnSb2S4 by Density Functional Theory Calculations

作者：Tian, Chuan; Lee, Changhoon; Kan, Erjun; Wu, Fang; Whangbo, Myung-Hwan^*

来源：Inorganic Chemistry, 2010, 49(23): 10956-10959.

DOI：10.1021/ic101351b

• SPIN-EXCHANGE INTERACTIONS
• ELECTRONIC-STRUCTURE CALCULATIONS
• TOTAL-ENERGY CALCULATIONS
• WAVE BASIS-SET
• CLASSICAL SPIN
• MULTIFERROICS
• METALS
• TERMS
• OXIDE

Monoclinic MnSb2S4 consists of MnS4 chains made up of edge-sharing MnS6 octahedra and adopts a (0, 0.369, 0) magnetic superstructure below 25 K. This ordered magnetic structure, in which the spins of each MnS4 chain possess a helical spin arrangement, has C'(2) symmetry. On the basis of density functional theory calculations, we explored the origin of the observed noncollinear spin arrangement of MnSb2S4 by evaluating its spin exchanges to find that spin exchanges are frustrated not only within each MnS4 chain but also between adjacent MnS4 chains. Our analysis predicts that MnSb2S4 is a multiferroic with a ferroelectric polarization of similar to 14 mu C/m(2) along the chain direction, and a field-induced reversal of the ferroelectric polarization of MnSb2S4 can occur by reversing the direction of the helical spin rotation in each MnS4 chain.

• 出版日期2010-12-6
• 单位南京林业大学