First-principles calculations of a high-pressure synthesized compound PtC

Details First-principles calculations of a high-pressure synthesized compound PtC First-principles calculations of a high-pressure synthesized compound PtC

2005-08-23

arxiv.org/abs/cond-mat/0508533v2

Physics

Condensed Matter

Materials Science

A revised version

Scientific paper

10.1088/0953-8984/17/38/002

First-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that the platinum carbide has a zinc-blende ground-state phase at zero pressure and the rock-salt structure is a high-pressure phase. The theoretical transition pressure from zinc-blende to rock-salt is determined to be 52GPa. Furthermore, our calculation shows the possibility that the experimentally synthesized PtC by Ono et al. under high pressure condition might undergo a transition from rock-salt structure to zinc-blende after the pressure quench to ambient condition.

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