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

L. Y. Li·W. Yu·C. Q. Jin
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Abstract

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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L. Y. Li, W. Yu, C. Q. Jin. 2005-08-26. First-principles calculations of a high-pressure synthesized compound PtC. https://doi.org/10.1088/0953-8984%2F17%2F38%2F002

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