Thermodynamic properties of S=2 antiferromagnetic Heisenberg chains are studied not only under the periodic boundary condition but also under the open one employing a quantum Monte Carlo method. Temperature and size dependences of the energy, the specific heat, and the magnetic susceptibility are calculated and edge effects on them are investigated in detail. The specific heat shows a well-pronounced Schottky anomaly but the maximum is located at a temperature much larger than the Haldane gap of the system. As temperature goes to zero, the magnetic susceptibility vanishes for the periodic chains, while it diverges for the open chains. The edge contribution in the open-chain susceptibility is attributed to the two S=1 effective spins localized at the chain ends at low temperatures, while to an S=2 free spin at high temperatures. This is a visualization of a quantum-classical crossover and an evidence that the present model is a Haldane system. High-temperature behaviors of the thermodynamic quantities are also discussed with the help of a series-expansion method. © 1996 The American Physical Society.

• Received 14 September 1995

DOI:https://doi.org/10.1103/PhysRevB.53.3364