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We investigated the reliability and applicability of so-called magnetic forcelinear response method to calculate spin-spin interaction strengths fromfirst-principles. We examined the dependence on the numerical parametersincluding the number of basis orbitals and their cutoff radii withinnon-orthogonal LCPAO (linear combination of pseudo-atomic orbitals) formalism.It is shown that the parameter dependence and the ambiguity caused by thesechoices are small enough in comparison to the other computation approach andexperiments. Further, we tried to pursue the possible extension of thistechnique to a wider range of applications. We showed that magnetic forcetheorem can provide the reasonable estimation especially for the case ofstrongly localized moments even when the ground state configuration is unknownor the total energy value is not accessible. The formalism is extended to carrythe orbital resolution from which the matrix form of the magnetic couplingconstant is calculated. From the applications to Fe-based superconductorsincluding LaFeAsO, NaFeAs, BaFe$_2$As$_2$ and FeTe, the distinctivecharacteristics of orbital-resolved interactions are clearly noticed in betweensingle-stripe pnictides and double-stripe chalcogenides.

Reliability and applicability of magnetic force linear response theory: Numerical parameters, predictability, and orbital resolution