Ii. Mazin et al., ORIENTATIONAL ORDER IN A3C60 - ANTIFERROMAGNETIC ISING-MODEL FOR THE FCC LATTICE, Physical review letters, 70(26), 1993, pp. 4142-4145
By analysis of the electronic contribution to the binding in A3C60, we
show that the problem of orientational ordering can be mapped onto th
e fcc nearest-neighbor antiferromagnetic Ising model with J at the ord
er of 100 K. For T < 1.76J, the system should be found in a state whic
h is antiferromagnetically ordered in two dimensions and disordered in
the third. This is not inconsistent with present x-ray powder data. W
e find that the low-temperature conduction-band structure closely rese
mbles that of the simplest antiferromagnetically ordered (so-called bi
directional) crystal.