Gap opening in the most stable phases of K3 Terphenyl compound
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Título: | Gap opening in the most stable phases of K3 Terphenyl compound |
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Autor/es: | Guijarro, Albert | Vergés Brotons, José Antonio |
Grupo/s de investigación o GITE: | Nuevos Materiales y Catalizadores (MATCAT) |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Orgánica | Universidad de Alicante. Instituto Universitario de Síntesis Orgánica |
Palabras clave: | Potassium doping | Polycyclic aromatic hydrocarbons | Metallicity | Superconductivity |
Área/s de conocimiento: | Química Orgánica |
Fecha de publicación: | 10-ene-2020 |
Editor: | IOP Publishing |
Cita bibliográfica: | Materials Research Express. 2019, 6: 125111. doi:10.1088/2053-1591/ab648a |
Resumen: | The crystalline structure of potassium intercalated para-terphenyl has been theoretically investigated using a van der Waals Density Functional (vdW–DF) scheme. The incorporation of K atoms into the pristine terphenyl crystal continuously improves the compound stability up to a 3:1 stoichiometry. In addition to confirming previously studied structures, several new crystalline phases showing inedited patterns -small clusters formed by four to six potassium atoms- have been found, in particular, for the more stable K3Terphenyl crystals. Initially, the band structure of these compounds shows metallic features. Nevertheless, a better description of the electronic structure using hybrid functionals that go beyond generalized-gradient-approximation (GGA) reveals that potassium electrons completely filled three sub–bands that develop at the conduction band bottom. Consequently, these stable phases should be discarded as metallic phases able to show superconductivity at low temperatures. Moreover, our study evidences that due to the important electronic correlations shown by these compounds only computational schemes that go beyond GGA are able to provide robust conclusions. |
Patrocinador/es: | Financial support by the Spanish Ministry of Economy and Competitiveness (FIS2015-64222-C2-1-P and MAT2016-78625-C2-2-P), the Generalitat Valenciana (GrantPROMETEO/2017/139) and the University of Alicante is gratefully acknowledged. |
URI: | http://hdl.handle.net/10045/102027 |
ISSN: | 2053-1591 |
DOI: | 10.1088/2053-1591/ab648a |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2020 IOP Publishing Ltd |
Revisión científica: | si |
Versión del editor: | https://doi.org/10.1088/2053-1591/ab648a |
Aparece en las colecciones: | INV - MATCAT - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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Guijarro_Verges_Mater_Res_Express_2019_Gap_opening_K3Terphenyl.pdf | Versión final (acceso restringido) | 1,87 MB | Adobe PDF | Abrir Solicitar una copia |
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