Structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) in hexagonal and cubic phases

[摘要] The structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) crystallized in hexagonal phase have been investigated using the full potential linearized augmented-plane wave (FPLAPW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). The calculated lattice parameters were in good agreement with experiment. Also, the structural and electronic properties of the non-magnetic half-Heusler YAuPb compound including the artificial YAuX (X = Ge and Si) calculated in cubic phase were determined. It was found that the half-Heusler YAuPb compound presented metallic character. The results showed that YAuGe in cubic phase is a semiconductor whereas the cubic YAuSi is an isolator.

[学科分类] 材料工程

[关键词] DFT;FP-LAPW;intermetallics;electronic structure;density of states.