We present a comparative study of electronic structure and magnetic properties of Gd5Si4 and Gd5Ge4compounds using first principles full potential linearized augmented plane wave(FP-LAPW) method based on density funct...We present a comparative study of electronic structure and magnetic properties of Gd5Si4 and Gd5Ge4compounds using first principles full potential linearized augmented plane wave(FP-LAPW) method based on density functional theory(DFT) using the WIEN2 k 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 Gd5Ge4show 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.展开更多
文摘We present a comparative study of electronic structure and magnetic properties of Gd5Si4 and Gd5Ge4compounds using first principles full potential linearized augmented plane wave(FP-LAPW) method based on density functional theory(DFT) using the WIEN2 k 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 Gd5Ge4show 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.
