We have performed relativistic first-principles full-potential linearized augmented plane wave (FLAPW) calculation for rare earth palladium sulfide EuPd3S4 in the ferromagnetic and antiferromagnetic states. The density of 4f electrons of Eu is taken from a local-spin-density approximation self-interaction correction (LSDA-SIC) atomic calculation. EuPd3S4 is found to exhibit anti ferromagnetic ordering in its ground state. The charge, orbital, magnetic moment and spin ordering are explained with the electronic structure, the orbital-projected density of states and the total energy study. EuPd3S4 is found to be stable in the body-centered Type-I antiferromagnetic state, in agreement with experimental results. Different Eu states are found in antiferromagnetic ordering. The magnetic moments of different states obtained through spin-polarized calculation are also in good agreement with experimental results. The phenomena observed are explained by the orbital hybridization of Eu and Pd ions as compared with the free ions. (C) 2004 Elsevier Ltd. All rights reserved.
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