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- W2034791867 abstract "Abstract 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." @default.
- W2034791867 created "2016-06-24" @default.
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- W2034791867 date "2012-03-01" @default.
- W2034791867 modified "2023-09-26" @default.
- W2034791867 title "First-principles study on the structure, elastic and electronic properties of hexagonal HfPtAl under pressure" @default.
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- W2034791867 doi "https://doi.org/10.1016/j.ssc.2012.01.006" @default.
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