A Comparative Study of the Electronic and Magnetic Properties of Gd5Ge4 and Gd5Si4 Compounds

We present a comparative study of electronic structure and magnetic properties of Gd₅Si₄ and Gd₅Ge₄ compounds using first principles full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) using the WIEN2k code. The local-spin density approximation with correlation energy (LSDA+U) method has been used as the exchange-correlation potential. The optimized lattice constants are in good agreement with the experimental data. The total and partial density of states (DOS) of Gd₅Si₄ and Gd₅Ge₄ show the difference in Si 3p-Gd 5d and Ge 4p-Gd 5d hybridization, which have an effective role in indirect exchange interaction. In addition, the magnetic moments of Gd, Si, and Ge atoms and the compounds are calculated to clarify the differences in the magnetic properties of these compounds.