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First-Principles Elastic Constants And Electronic Structure Of Α-Pt2si And Ptsi, Gus L. W. Hart, O. Beckstein, J. E. Klepeis, O. Pankratov
First-Principles Elastic Constants And Electronic Structure Of Α-Pt2si And Ptsi, Gus L. W. Hart, O. Beckstein, J. E. Klepeis, O. Pankratov
Faculty Publications
We have carried out a first-principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal α-Pt2Si, and orthorhomic PtSi. We have calculated all of the equilibrium structural parameters for both phases; the a and c lattice constants for α-Pt2Si and the a, b, and c lattice constants and four internal structural parameters for PtSi. These results agree closely with experimental data. We have also calculated the zero-pressure elastic constants, confirming prior results for pure Pt and Si and predicting values for the six (nine) independent, nonzero elastic constants of α-Pt2Si (PtSi). These calculations …