High-pressure hP3 yttrium allotrope with CaHg2-type structure as a prototype of the hP3 rare-earth hydride series Show others and affiliations
2023 (English) In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 107, no 1, article id 014103Article in journal (Refereed) Published
Abstract [en]
A high-pressure (HP) yttrium allotrope, hP3-Y (space group P6/mmm), was synthesized in a multi-anvil press at 20 GPa and 2000 K which is recoverable to ambient conditions. Its relative stability and electronic properties were investigated using density functional theory calculations. A hP3-Y derivative hydride, hP3-YHx, with a variable hydrogen content (x = 2.8, 3, 2.4), was synthesized in diamond anvil cells by the direct reaction of yttrium with paraffin oil, hydrogen gas, and ammonia borane upon laser heating to similar to 3000 K at 51, 45 and 38 GPa, respectively. Room-temperature decompression leads to gradual reduction and eventually the complete loss of hydrogen at ambient conditions. Isostructural hP3-NdHx and hP3-GdHx hydrides were synthesized from Nd and Gd metals and paraffin oil, suggesting that the hP3-Y structure type may be common for rare-earth elements. Our results expand the list of allotropes of trivalent lanthanides and their hydrides and suggest that they should be considered in the context of studies of HP behavior and properties of this broad class of materials.
Place, publisher, year, edition, pages AMER PHYSICAL SOC , 2023. Vol. 107, no 1, article id 014103
National Category
Condensed Matter Physics
Identifiers URN: urn:nbn:se:liu:diva-191745 DOI: 10.1103/PhysRevB.107.014103 ISI: 000916195000002 OAI: oai:DiVA.org:liu-191745 DiVA, id: diva2:1736337
Note Funding Agencies|UKRI Future Leaders Fellowship [MR/V025724/1]; Federal Ministry of Education and Research, Germany [05K19WC1]; Deutsche Forschungsgemeinschaft (DFG) [STE1105/13-2]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [DU 954-11/1]; DFG [DU 393-9/2, DU 393-13/1]; [2009 00971]
2023-02-132023-02-132023-02-23