Terahertz Magneto-Optical Excitations of the sd-Hybrid States of Lithium Nitridocobaltate Li(LiCo)N.

We report the results of the experimental and theoretical study of the magnetic anisotropy of single crystals of the Co-doped lithium nitride Li(LiCo)N with = 0.005, 0.01, and 0.

Spin-reversal energy barriers of 305 K for Fe d ions with linear ligand coordination.

A remarkably large magnetic anisotropy energy of 305 K is computed by quantum chemistry methods for divalent Fe d substitutes at Li-ion sites with D point-group symmetry within the solid-state matrix of LiN. This is similar to values calculated by the same approach and confirmed experimentally for linearly coordinated monovalent Fe d species, among the largest so far in the research area of single-molecule magnets. Our ab initio results therefore mark a new exciting exploration path in the search for superior single-molecule magnets, rooted in the configuration of d transition-metal ions with linear or quasilinear nearest-neighbor coordination.