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Abstract:
By means of ab initio calculations based on the density functional theory we investigated the magnetic phase diagram of ordered FePd3 alloy as a function of external pressure. Considering several magnetic configurations we concluded that the system under pressure has a tendency toward noncollinear 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 that effect we built an extended Heisenberg model with higher order (biquadratic) terms. Minimizing the energy of this Hamiltonian, fully parametrized using the results of ab initio calculations, we found a candidate for a ground state of compressed FePd3, which can be seen as two interpenetrating "triple-Q" phases.
