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Article: Predicted suppression of the superconducting transition of new high-pressure yttrium phases with increasing pressure from first-principles calculations

TitlePredicted suppression of the superconducting transition of new high-pressure yttrium phases with increasing pressure from first-principles calculations
Authors
Issue Date2012
PublisherAmerican Physical Society. The Journal's web site is located at http://prl.aps.org
Citation
Physical Review Letters, 2012, v. 109, p. article no. 157004 How to Cite?
AbstractStructure searches for new high-pressure phases of Y metal have been performed by using evolutionary algorithms in conjunction with a first-principles, pseudopotential plane-wave method based on density functional theory. The oF16-Fddd and hP3-P3 121 phases are predicted to be energetically favorable at pressures over 97 GPa. These two phases are shown to be dynamically stable by computing their phonon dispersions. We thus propose that oF16-Fddd and hP3-P3 121 are the most probable crystal structures Y may take in the 97-206 GPa range. The superconducting critical temperatures (T c) of the new phases are estimated using the Allen-Dynes formula. The T c is predicted to decrease with increasing pressure over about 100 GPa, in sharp contrast to its observed monotonic increase under lower pressure. The electronic origins of the stabilities of the proposed high-pressure phases have also been investigated.
Persistent Identifierhttp://hdl.handle.net/10722/242569
ISSN
2015 Impact Factor: 7.645
2015 SCImago Journal Rankings: 3.731

 

DC FieldValueLanguage
dc.contributor.authorChen, Y-
dc.contributor.authorHu, QM-
dc.contributor.authorYang, R-
dc.date.accessioned2017-07-28T06:15:44Z-
dc.date.available2017-07-28T06:15:44Z-
dc.date.issued2012-
dc.identifier.citationPhysical Review Letters, 2012, v. 109, p. article no. 157004-
dc.identifier.issn0031-9007-
dc.identifier.urihttp://hdl.handle.net/10722/242569-
dc.description.abstractStructure searches for new high-pressure phases of Y metal have been performed by using evolutionary algorithms in conjunction with a first-principles, pseudopotential plane-wave method based on density functional theory. The oF16-Fddd and hP3-P3 121 phases are predicted to be energetically favorable at pressures over 97 GPa. These two phases are shown to be dynamically stable by computing their phonon dispersions. We thus propose that oF16-Fddd and hP3-P3 121 are the most probable crystal structures Y may take in the 97-206 GPa range. The superconducting critical temperatures (T c) of the new phases are estimated using the Allen-Dynes formula. The T c is predicted to decrease with increasing pressure over about 100 GPa, in sharp contrast to its observed monotonic increase under lower pressure. The electronic origins of the stabilities of the proposed high-pressure phases have also been investigated.-
dc.languageeng-
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prl.aps.org-
dc.relation.ispartofPhysical Review Letters-
dc.rightsPhysical Review Letters. Copyright © American Physical Society.-
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.-
dc.titlePredicted suppression of the superconducting transition of new high-pressure yttrium phases with increasing pressure from first-principles calculations-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1103/PhysRevLett.109.157004-
dc.identifier.scopuseid_2-s2.0-84867288201-
dc.identifier.hkuros274093-
dc.identifier.volume109-
dc.identifier.issue15-
dc.identifier.spagearticle no. 157004-
dc.identifier.epagearticle no. 157004-
dc.publisher.placeUnited States-

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