Analysis of the magnetic structure and ferroelectric polarization of monoclinic MnSb(2)S(4) by density functional theory calculations

Chuan Tian; Changhoon Lee; Erjun Kan; Fang Wu; Myung-Hwan Whangbo

doi:10.1021/ic101351b

Analysis of the magnetic structure and ferroelectric polarization of monoclinic MnSb(2)S(4) by density functional theory calculations

Inorg Chem. 2010 Dec 6;49(23):10956-9. doi: 10.1021/ic101351b. Epub 2010 Nov 1.

Authors

Chuan Tian¹, Changhoon Lee, Erjun Kan, Fang Wu, Myung-Hwan Whangbo

Affiliation

¹ Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, United States.

PMID: 21038916
DOI: 10.1021/ic101351b

Abstract

Monoclinic MnSb(2)S(4) consists of MnS(4) chains made up of edge-sharing MnS(6) octahedra and adopts a (0, 0.369, 0) magnetic superstructure below 25 K. This ordered magnetic structure, in which the spins of each MnS(4) 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 MnSb(2)S(4) by evaluating its spin exchanges to find that spin exchanges are frustrated not only within each MnS(4) chain but also between adjacent MnS(4) chains. Our analysis predicts that MnSb(2)S(4) is a multiferroic with a ferroelectric polarization of ∼14 μC/m(2) along the chain direction, and a field-induced reversal of the ferroelectric polarization of MnSb(2)S(4) can occur by reversing the direction of the helical spin rotation in each MnS(4) chain.