Abstract
We report an investigation of long-range ferromagnetic (FM) ordering in Mn-doped MoS, MoSe, MoTe, and WS for Mn concentration less than 5 using density functional theory calculations. The long-range ferromagnetism of Mn spins is mediated by an antiferromagnetic (AFM) exchange between the localized Mn states and the delocalized states of the S, Se, and Te atoms. In contrast, transition metals like Fe, Co, and Ni show a FM exchange with the S, Se, and Te atoms, which results in a very weak FM (even slightly AFM) coupling for transition-metal defects with large separations. The Mn substitution at Mo or W sites is energetically favorable, thus making the Mn-doped dichalcogenides promising candidates for two-dimensional dilute magnetic semiconductors.
- Received 2 April 2013
DOI:https://doi.org/10.1103/PhysRevB.88.144409
©2013 American Physical Society