Theoretical investigations of Pt 3 X (X = Al, Sc, Hf, Zr) ground state

Abstract

The electronic structure of Pt 3 X compounds showed that Pt 3 Hf and Pt 3 Zr were more stable for the D0 24 structure, rather than L1 2 . The compound Pt 3 Al was predicted to be the hardest and most ductile, but not with the L1 2 structure at ground state. The density of states showed that Pt 3 Hf, Pt 3 Zr, and Pt 3 Al can be stabilized to the L1 2 phase with suitable element addition. All calculations were done within the density functional theory framework.