Advanced Study Group Ab Initio Based Modelling (ABM)
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals
F. Körmann, A. Dick, T. Hickel, J. Neugebauer.
Physical Review B, 83, 165114, (2011)
We propose a combined ab initio-spin quantum Monte Carlo (QMC) approach to compute thermodynamic properties of magnetic materials by first principles. The key to the proposed approach is a mapping of the magnetic long-range system onto an effective, nearest-neighbor quantum Heisenberg model, for which the QMC approach provides a numerically exact solution. The performance of the proposed method is demonstrated for the transition metals Fe, Co, and Ni by computing magnetization shapes, specific heat capacities, and free energies. Spin-quantization effects are found to be critical, even close to T-C.
Keyword(s): iron; systems