کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1592920 | 1002679 | 2012 | 4 صفحه PDF | دانلود رایگان |
We have investigated the structure, elastic and electronic properties in hexagonal HfPtAl by a first-principles ultrasoft pseudopotential of the plane wave within the density functional theory (DFT) plus the generalized gradient approximation (GGA) in the scheme of Perdew–Burke–Ernzerhof (PBE). All properties are calculated as a function of external pressure. The results of structural parameters have a good agreement with reported experiments and can predict the properties under pressure well. The hexagonal HfPtAl is mechanically stable and behaves in a ductile manner. The TDOS is occupied by Pt-d, Hf-d and Al-p.
► Properties of HfPtAl under pressure were studied using DFT and GGA.
► HfPtAl is mechanically stable and behaves in a ductile manner.
► The TDOS is occupied by Pt-d, Hf-d and Al-p.
► The results agree well with reported experiments.
Journal: Solid State Communications - Volume 152, Issue 6, March 2012, Pages 462–465