期刊
SCIENTIFIC REPORTS
卷 4, 期 -, 页码 -出版社
NATURE RESEARCH
DOI: 10.1038/srep05889
关键词
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资金
- GENCI IDRIS French National supercomputing facility [91387]
- French Agence Nationale de la Recherche (ANR) [ANR-2011-BS08-018]
- Department of Education, Language Policy and Culture of the Basque Government [BFI-2011-65]
- National Science Foundation [EAR-1114313, DMR-1231586]
- DARPA [W31P4Q1210008, W31P4Q1310005]
- Government [14.A12.31.003]
- Ministry of Education and Science of the Russian Federation [8512]
- Foreign Talents Introduction and Academic Exchange Program [B08040]
State of the art variable composition structure prediction based on density functional theory demonstrates that two new stoichiometries of PN, PN3 and PN2, become viable at high pressure. PN3 has a skutterudite-like Immm structure and is metastable with positive phonon frequencies at pressures between 10 and 100 GPa. PN3 is metallic and is the first reported nitrogen-based skutterudite. Its metallicity arises from nitrogen p-states which delocalise across N-4 rings characteristic of skutterudites, and it becomes a good electron-phonon superconductor at 10 GPa, with a T-c of around 18 K. The superconductivity arises from strongly enhanced electron-phonon coupling at lower pressures, originating primarily from soft collective P-N phonon modes. The PN2 phase is an insulator with P2/m symmetry and is stable at pressures in excess of 200 GPa.
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