Show simple item record

dc.contributor.authorMujica, Andréses_ES
dc.contributor.authorPickard, Chris J.es_ES
dc.contributor.authorNeeds, Richard J.es_ES
dc.contributor.otherFísicaes_ES
dc.date.accessioned2017-04-07T11:55:05Z
dc.date.available2017-04-07T11:55:05Z
dc.date.issued2015es_ES
dc.identifier.citationPhys. Rev. B 91, 214104 (2015)es_ES
dc.identifier.other10.1103/PhysRevB.91.214104es_ES
dc.identifier.urihttp://riull.ull.es/xmlui/handle/915/4464
dc.description.abstractSearches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching approach. Several of the hypothetical phases obtained in our searches have enthalpies that are lower or comparable to those of other polymorphs of group 14 elements that have either been experimentally synthesized or recently proposed as the structure of unknown phases obtained in experiments, and should thus be considered as particularly interesting candidates. A structure of P bam symmetry with 24 atoms in the unit cell was found to be a low-energy, low-density metastable polymorph in carbon, silicon, and germanium. In silicon, P bam is found to have a direct band gap at the zone center with an estimated value of 1.4 eV, which suggests applications as a photovoltaic material. We have also found a low-energy chiral framework structure of P41212 symmetry with 20 atoms per cell containing fivefold spirals of atoms, whose projected topology is that of the so-called Cairo-type two-dimensional pentagonal tiling. We suggest that P 41 21 2 is a likely candidate for the structure of the unknown phase XIII of silicon. We discuss Pbam and P41212 in detail, contrasting their energetics and structures with those ofes_ES
dc.format.mimetypeapplication/pdfes_ES
dc.language.isoENes_ES
dc.publisherAPSes_ES
dc.relation.ispartofseriesPhysical Review Bes_ES
dc.rightsNo autorizo la publicación del documentoes_ES
dc.subjectPolimorfos tetraédricoses_ES
dc.titleLow-energy tetrahedral polymorphs of carbon, silicon, and germanium.es_ES
dc.typeinfo:eu-repo/semantics/articlees_ES


Files in this item

This item appears in the following Collection(s)

  • DFSCA. Física
    Documentos de investigación (artículos, libros, capítulos de libros, ponencias...) publicados por investigadores del Departamento de Física

Show simple item record