  Magnetic properties of the spin-3/2 Heisenberg system Cr2BP3O12 are
investigated by magnetic susceptibility chi(T) measurements, electron spin
resonance, neutron diffraction, and density functional theory (DFT)
calculations, as well as classical and quantum Monte Carlo (MC) simulations.
The broad maximum of chi(T) at 85K and the antiferromagnetic Weiss temperature
of 139 K indicate low-dimensional magnetic behavior. Below TN = 28 K, Cr2BP3O12
is antiferromagnetically ordered with the k = 0 propagation vector and an
ordered moment of 2.5 muB/Cr. DFT calculations, including DFT+U and hybrid
functionals, yield a microscopic model of spin chains with alternating
nearest-neighbor couplings J1 and J1' . The chains are coupled by two
inequivalent interchain exchanges of similar strength (~1-2 K), but different
sign (antiferromagnetic and ferromagnetic). The resulting spin lattice is
quasi-one-dimensional and not frustrated. Quantum MC simulations show excellent
agreement with the experimental data for the parameters J1 ~= 50 K and J1'/J1
~= 0.5. Therefore, Cr2BP3O12 is close to the gapless critical point (J1'/J1 =
0.41) of the spin-3/2 bond-alternating Heisenberg chain. The applicability
limits of the classical approximation are addressed by quantum and classical MC
simulations. Implications for a wide range of low-dimensional S = 3/2 materials
are discussed.
