Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure

Flores-Livas, Jose A. and Amsler, Maximilian and Heil, Christoph and Sanna, Antonio and Boeri, Lilia and Profeta, Gianni and Wolverton, Chris and Goedecker, Stefan and Gross, E. K. U.. (2016) Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure. Physical Review B, 93 (2). 020508.

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Official URL: http://edoc.unibas.ch/53946/

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Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur hydride attaining metallicity under pressure and exhibiting superconductivity at temperatures as high as 200 K have spurred an intense search for room-temperature superconductors in hydride materials. Recently, compressed phosphine was reported to metallize at pressures above 45 GPa, reaching a superconducting transition temperature (T-C) of 100 K at 200 GPa. However, neither the exact composition nor the crystal structure of the superconducting phase have been conclusively determined. In this work, the phase diagram of PHn (n = 1,2,3,4,5,6) was extensively explored by means of ab initio crystal structure predictions using the minima hopping method (MHM). The results do not support the existence of thermodynamically stable PHn compounds, which exhibit a tendency for elemental decomposition at high pressure even when vibrational contributions to the free energies are taken into account. Although the lowest energy phases of PH1,2,3 display T-C`s comparable to experiments, it remains uncertain if the measured values of T-C can be fully attributed to a phase-pure compound of PHn.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:10 May 2017 10:55
Deposited On:22 Feb 2017 13:27

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