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

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arxiv cond-mat/0508533 v2 pith:4HQPXUV3 submitted 2005-08-23 cond-mat.mtrl-sci

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

classification cond-mat.mtrl-sci
keywords pressurehigh-pressurerock-saltsynthesizedzinc-blendecalculationscompoundcondition
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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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