Padé approximations for the magnetic susceptibilities of Heisenberg antiferromagnetic spin chains for various spin values.

The temperature dependence of the spin susceptibilities of S = 1, 3/2, 2, 5/2 and 7/2 Heisenberg antiferromagnetic 1D spins chains with nearest-neighbor coupling was simulated via quantum Monte Carlo calculations, within the reduced temperature range of 0.005 ≤ T* ≤ 100, and fitted to a Padé approximation with deviations between the simulated and fitted data of the same order of magnitude as or smaller than the quantum Monte Carlo simulation error. To demonstrate the practicality of our theoretical findings, we compare these results with the susceptibility of the well known 1D chain compound TMMC ([(CH(3))(4)N[MnCl(3)]], d(5), S = 5/2) and find that different intra-chain spin-exchange parameters result if we consider the data above and below the structural phase transition reported for TMMC at ~126 K. The structural phase transition, which gives rise to an anomaly in the magnetic susceptibility, is independent of the magnetic field up to magnetic fields of 7 T. Additionally, we show that the S = 1 system NiTa(2)O(6) with tri-rutile crystal structure can be very well described as a Heisenberg S = 1 spin chain.