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  1. The exchange parameter was calculated from the energy difference between the ferromagnetic and antiferromagnetic states of a supercell with four adatoms[1]. H(m)=-\sum\limits_{i,j} {J\mathbf{m}_i\mathbf{m}_j}
  • based on Mean-field theory (MFT) to get Curie temperature[2] Z=\sum_{m=1,-1}e^{\gamma Jm\langle m \rangle/k_BT}=2\cosh(\gamma J\langle m \rangle/k_BT) \langle m \rangle=\frac{1}{Z}\sum_{m=1,-1}me^{\gamma Jm\langle m \rangle/k_BT)}=\tanh(\gamma J\langle m \rangle/k_BT)
  • based on Monte Carlo simulation to get Curie temperature[2]
[1]
Zhou, J.; Sun, Q. Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet. J. Am. Chem. Soc. 2011, 133, 15113–15119.
[2]
Mu, Y. Chemical Functionalization of GaN Monolayer by Adatom Adsorption. J. Phys. Chem. C 2015, 119, 20911–20916.