@article{tian_lee_kan_wu_whangbo_2010, title={Analysis of the Magnetic Structure and Ferroelectric Polarization of Monoclinic MnSb2S4 by Density Functional Theory Calculations}, volume={49}, ISSN={["1520-510X"]}, DOI={10.1021/ic101351b}, abstractNote={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.}, number={23}, journal={INORGANIC CHEMISTRY}, author={Tian, Chuan and Lee, Changhoon and Kan, Erjun and Wu, Fang and Whangbo, Myung-Hwan}, year={2010}, month={Dec}, pages={10956–10959} }
 @article{kan_xiang_wu_lee_yang_whangbo_2010, title={Ferrimagnetism in zigzag graphene nanoribbons induced by main-group adatoms}, volume={96}, number={10}, journal={Applied Physics Letters}, author={Kan, E. and Xiang, H. J. and Wu, F. and Lee, C. and Yang, J. L. and Whangbo, M. H.}, year={2010} }
 @article{wu_kan_whangbo_2010, title={On the Importance of the Interplaquette Spin Exchanges in Na3RuO4: Density Functional Theory Analysis of the Spin Exchange and Magnetic Properties}, volume={49}, ISSN={["1520-510X"]}, DOI={10.1021/ic902568v}, abstractNote={Na(3)RuO(4) contains layers of high-spin Ru(5+) d(3) ions grouped into isolated four-membered plaquettes. To determine the spin-lattice appropriate for Na(3)RuO(4), we evaluated the intraplaquette exchanges J(1), J(2), and J(3) as well as the interplaquette exchanges J(4) and J(5) by performing mapping analysis based on first-principles density functional theory calculations. In addition, we examined how the trends in the calculated J(1)-J(5) are related to the distortions of the RuO(6) octahedra in the four-membered plaquettes. The spin-lattice of Na(3)RuO(4) is described by the intraplaquette exchanges J(1) and J(2) plus the interplaquette exchanges J(4) and J(5), with spin frustration arising from the (J(1), J(2), J(1)) and (J(5), J(4), J(5)) triangles. The trends in the calculated J(1)-J(5) reflect the distortions of the RuO(6) octahedra in the four-membered plaquettes.}, number={6}, journal={INORGANIC CHEMISTRY}, author={Wu, Fang and Kan, Erjun and Whangbo, Myung-Hwan}, year={2010}, month={Mar}, pages={3025–3028} }
 @article{wu_kan_tian_whangbo_2010, title={Theoretical Analysis of the Spin Exchange and Magnetic Dipole-Dipole Interactions Leading to the Magnetic Structure of Ni3TeO6}, volume={49}, ISSN={["1520-510X"]}, DOI={10.1021/ic101022f}, abstractNote={The origin of the collinear antiferromagnetic magnetic structure of Ni(3)TeO(6) below 52 K was analyzed by calculating its spin exchanges on the basis of density functional calculations, and the cause for the parallelc-spin orientation found for this magnetic structure by calculating the spin-orbit coupling and magnetic dipole-dipole interaction energies. The calculated exchanges correctly predict the observed magnetic structure below 52 K, and lead practically to no spin frustration. The perpendicularc- and parallelc-spin orientations are predicted by the spin-orbit coupling and the magnetic dipole-dipole interactions, respectively. However, the magnetic dipole-dipole interactions are stronger than the spin-orbit coupling interactions, and hence are responsible for the spin orientation observed for Ni(3)TeO(6).}, number={16}, journal={INORGANIC CHEMISTRY}, author={Wu, Fang and Kan, Erjun and Tian, Chuan and Whangbo, Myung-Hwan}, year={2010}, month={Aug}, pages={7545–7548} }