Polyhydrides of the alkaline earth metals : a look at the extremes under pressure

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dc.authorid0000-0003-0738-867Xen_US
dc.authorid0000-0003-3859-6172en_US
dc.authorid0000-0002-6633-8480
dc.contributor.authorHooper, James
dc.contributor.authorAltıntaş, Bahadır
dc.contributor.authorShamp, Andrew
dc.contributor.authorZurek, Eva
dc.date.accessioned2021-06-23T19:34:48Z
dc.date.available2021-06-23T19:34:48Z
dc.date.issued2013
dc.departmentBAİBÜ, Eğitim Fakültesi, Bilgisayar ve Öğretim Teknolojileri Eğitimi Bölümüen_US
dc.description.abstractEvolutionary structure searches are coupled with density functional theory calculations to predict the most stable stoichiometries and structures of beryllium and barium polyhydrides, MHn with n > 2 and M = Be/Ba, under pressure. Even though the BeHn stoichiometries we explored do not become thermodynamically stable with respect to decomposition into the classic hydride BeH2 and H-2 up to 200 GPa, we find a new phase of BeH2 with R (3) over barm symmetry above 150 GPa. The barium polyhydrides become thermodynamically preferred by 20 GPa. They sport complex hydrogenic sublattices composed of H-, H-3(-), and H-2 units. BaH6 is the first stoichiometry to emerge as stable and metallic (similar to 60 GPa using the Perdew-Burke-Ernzerhof functional), and the P4/mmm symmetry structure is estimated to become superconducting below 30-38 K at 100 GPa. Phases with an even greater hydrogen content lie on the convex hull at higher pressures, and an intriguing BaH10 stoichiometery becomes the global thermodynamic minimum around 150 GPa. BaH10 remains metallic over its predicted domain of existence, and its Ba-Ba distances resemble those found in the complex Ba-IVc structure at 19 GPa.en_US
dc.identifier.doi10.1021/jp311571n
dc.identifier.endpage2992en_US
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-84873957709en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage2982en_US
dc.identifier.urihttps://doi.org/10.1021/jp311571n
dc.identifier.urihttps://hdl.handle.net/20.500.12491/7629
dc.identifier.volume117en_US
dc.identifier.wosWOS:000315181800071en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorAltıntaş, Bahadır
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofJournal Of Physical Chemistry Cen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.titlePolyhydrides of the alkaline earth metals : a look at the extremes under pressureen_US
dc.typeArticleen_US

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