Non-collinear magnetic ordering in compressed FePd₃ ordered alloy: a first principles study

By means of ab initio calculations based on the density functional theory we investigated magnetic phase diagram of ordered FePd$_3$ alloy as a function of external pressure. Considering several magnetic configurations we concluded that the system under pressure has a tendency to non-collinear spin alignment. Analysis of the Heisenberg exchange parameters $J_{ij}$ revealed strong dependence of iron-iron magnetic couplings on polarization of Pd atoms. To take into account the latter effect we built an extended Heisenberg model with higher order (biquadratic) terms. Minimizing the energy of this Hamiltonian, fully parameterized using the results of ab initio calculations, we found a candidate for a ground state of compressed FePd$_3$, which can be seen as two interpenetrating "triple-Q" phases.