Scientific Achievement
- Researchers in the Theory of Materials program developed an ab-initio model that indicates transition-metal (TM) intercalants in the representative van der Waals host 2H-TaS₂ exhibit superstructure ordering driven by the interplay of dielectric screening and configurational entropy
Significance and Impact
- Elucidating the mechanisms of TM ordering in layered hosts establishes a foundation for controlling superstructure-driven emergent phenomena, including altermagnetism
Research Details
- Density functional theory suggests efficient screening of electrostatic repulsion between ions in 2H-TaS2 and minimal elastic effects for a short-range coupling
- Equilibrium Monte Carlo suggests 2×2 order is fragile, and additionally so for trivalent Scandium than divalent Zinc
Publication Details
I.M. Craig, B.J. Kim, S.S. Fender, P. Letman, S.M. Asker, D.T. Limmer, D.K. Bediako, S.M. Griffin, Journal of the American Chemical Society (2025).
Work was performed in the Molecular Foundry.
