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Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/44192
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dc.contributor.authorOganov, Artem R.-
dc.contributor.authorMa, Yanming-
dc.contributor.authorErrea, Ion-
dc.contributor.authorBergara, Aitor-
dc.date.accessioned2012-01-12T11:39:38Z-
dc.date.available2012-01-12T11:39:38Z-
dc.date.issued2010-04-
dc.identifier.citationProceedings of the National Academy of Sciences 107(17): 7646–7651 (2010)es_ES
dc.identifier.issn0027-8424-
dc.identifier.urihttp://hdl.handle.net/10261/44192-
dc.description6 páginas, 7 figuras.-- et al.es_ES
dc.description.abstractExperimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc → bcc → simple cubic → Ca-IV → Ca-V, and becomes a good superconductor in the simple cubic and higher-pressure phases. Here, using ab initio evolutionary simulations, we explore the behavior of Ca under pressure and find a number of new phases. Our structural sequence differs from the traditional picture for Ca, but is similar to that for Sr. The β-tin (I41/amd) structure, rather than simple cubic, is predicted to be the theoretical ground state at 0 K and 33–71 GPa. This structure can be represented as a large distortion of the simple cubic structure, just as the higher-pressure phases stable between 71 and 134 GPa. The structure of Ca-V, stable above 134 GPa, is a complex host-guest structure. According to our calculations, the predicted phases are superconductors with Tc increasing under pressure and reaching approximately 20 K at 120 GPa, in good agreement with experiment. A.B. gratefully acknowledges financial support from the European Commission 6th framework Network of Excellence NANOQUANTA (NMP4-CT-2004-500198). I.E. thanks the Basque Department of Education and Research for financial help.es_ES
dc.description.sponsorshipA.R.O. gratefully acknowledges funding from the Research Foundation of Stony Brook University, Intel Corporation, and Rosnauka Contract 02.740.11.5102.es_ES
dc.language.isoenges_ES
dc.publisherNational Academy of Sciences (U.S.)es_ES
dc.rightsclosedAccesses_ES
dc.subjectEvolutionary algorithmses_ES
dc.subjectHigh pressurees_ES
dc.subjectStructure predictiones_ES
dc.subjectDensity functional theoryes_ES
dc.subjectSuperconductivityes_ES
dc.titleExotic behavior and crystal structures of calcium under pressurees_ES
dc.typeartículoes_ES
dc.identifier.doi10.1073/pnas.0910335107-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1073/pnas.0910335107es_ES
dc.identifier.pmid20382865-
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.cerifentitytypePublications-
item.grantfulltextnone-
item.openairetypeartículo-
item.fulltextNo Fulltext-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
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