First-principles calculations of a high-pressure synthesized compound PtC
材料科学
2016-08-31 v2
摘要
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.
引用
@article{arxiv.cond-mat/0508533,
title = {First-principles calculations of a high-pressure synthesized compound PtC},
author = {L. Y. Li and W. Yu and C. Q. Jin},
journal= {arXiv preprint arXiv:cond-mat/0508533},
year = {2016}
}
备注
A revised version