Dear Prof. Blaha and wien users, I tried to calculate the magnetic anisotropy energy (MAE) of double-perovskites A2BB'O6 with magnetic ions in A (lanthanides) and B' (transition metals) sites. Following the definition and methods given in Phys. Rev. B 65 134422, i obtain the MAE using E=E(001)-E(100) which is un-expectedly large (~ 1.0 eV) I would be glad to get your opinion: (i) In Wien2k, Can we calculate MAE as the total energy-difference between E(easy axis magnetization) and E(hard axis) or need additional term to include (ii) Any relevant paper discussing about MAE based on Wien2k calculations
Thanks Madhav Ghimire -- MANA, Nano-System Theoretical Physics Unit NIMS, Tsukuba, Japan
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