Electronic and magnetic structure of (CrCl3)3

Abstract

Electronic structure calculations in the local spin-density approximation have been carried out on the recently synthesized trimer (CrCl3) 3 exhibiting antiferromagnetic ordering below TN =55 K. The calculated magnetic coupling constant, the paramagnetic Curie temperature, and the decrease of the magnetic moment below TN are well reproduced by the calculations. An interpretation of the spin structure is given that is consistent with all experimental data currently available. © 2010 IOP Publishing Ltd.