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Possible superconductivity in Bismuth (111) bilayers. Their electronic and vibrational properties from first principles

Published online by Cambridge University Press:  29 January 2018

David Hinojosa-Romero
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, Ciudad Universitaria, CDMX, 04510, México.
Isaías Rodriguez
Affiliation:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-542, Ciudad Universitaria, CDMX, 04510, México
Alexander Valladares
Affiliation:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-542, Ciudad Universitaria, CDMX, 04510, México
Renela M. Valladares
Affiliation:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-542, Ciudad Universitaria, CDMX, 04510, México
Ariel A. Valladares
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, Ciudad Universitaria, CDMX, 04510, México.
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Abstract

Using a 72-atom supercell we report ab initio calculations of the electronic and vibrational densities of states for the bismuth (111) bilayers (bismuthene) with periodic boundary conditions and a vacuum of 5 Å, 10 Å and 20 Å. We find that the electronic density of states shows a metallic character at the Fermi level and that the vibrational density of states manifests the expected gap due to the layers. Our results indicate that a vacuum down to 5 Å does not affect the electronic and vibrational structures noticeably. A comparison of present results with those obtained for the Wyckoff structure is displayed. Assuming that the Cooper pairing potential is similar for all phases and structures of bismuth, an estimate of the superconducting transition temperature gives 2.61 K for the bismuth bilayers.

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Copyright © Materials Research Society 2018 

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