This is a project to calculate J.
Based on combining magnetic force theorem and linear-response approach, we present a computationally effcient method of calculating anisotropic spin Hamiltonian parameters, including Heisenberg interaction, antisymmetric DM interaction and symmetric \Gamma term. This method is applied in Wien2k, where the linearized augmented plane wave (LAPW) method is used. Meanwhile, using perturbation theory by treating the SOC Hamiltonian as the perturbation, we can get the associated first-order and second-order SOC corrections of the anisotropic exchange couplings. [ref]
For WienJ Version 1.0, we can calculate Heisenberg interaction and antisymmetric DM interaction at this moment, while the calculation module of the symmetric \Gamma term is under testing and will be added soon. http://baidu.com
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- Yan
- Wang [email protected] ref