Cargando…

Superconducting Gap of Pressure Stabilized (Al(0.5)Zr(0.5))H(3) from Ab Initio Anisotropic Migdal–Eliashberg Theory

[Image: see text] Motivated by Matthias’ sixth rule for finding new superconducting materials in a cubic symmetry, we report the cluster expansion calculations, based on the density functional theory, of the superconducting properties of Al(0.5)Zr(0.5)H(3). The Al(0.5)Zr(0.5)H(3) structure is thermo...

Descripción completa

Detalles Bibliográficos
Autores principales: Tsuppayakorn-aek, Prutthipong, Ahuja, Rajeev, Bovornratanaraks, Thiti, Luo, Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9386819/
https://www.ncbi.nlm.nih.gov/pubmed/35990471
http://dx.doi.org/10.1021/acsomega.2c02447
_version_ 1784769895715569664
author Tsuppayakorn-aek, Prutthipong
Ahuja, Rajeev
Bovornratanaraks, Thiti
Luo, Wei
author_facet Tsuppayakorn-aek, Prutthipong
Ahuja, Rajeev
Bovornratanaraks, Thiti
Luo, Wei
author_sort Tsuppayakorn-aek, Prutthipong
collection PubMed
description [Image: see text] Motivated by Matthias’ sixth rule for finding new superconducting materials in a cubic symmetry, we report the cluster expansion calculations, based on the density functional theory, of the superconducting properties of Al(0.5)Zr(0.5)H(3). The Al(0.5)Zr(0.5)H(3) structure is thermodynamically and dynamically stable up to at least 200 GPa. The structural properties suggest that the Al(0.5)Zr(0.5)H(3) structure is a metallic. We calculate a superconducting transition temperature using the Allen–Dynes modified McMillan equation and anisotropic Migdal–Eliashberg equation. As result of this, the anisotropic Migdal–Eliashberg equation demonstrated that it exhibits superconductivity under high pressure with relatively high-T(c) of 55.3 K at a pressure of 100 GPa among a family of simple cubic structures. Therefore, these findings suggest that superconductivity could be observed experimentally in Al(0.5)Zr(0.5)H(3).
format Online
Article
Text
id pubmed-9386819
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-93868192022-08-19 Superconducting Gap of Pressure Stabilized (Al(0.5)Zr(0.5))H(3) from Ab Initio Anisotropic Migdal–Eliashberg Theory Tsuppayakorn-aek, Prutthipong Ahuja, Rajeev Bovornratanaraks, Thiti Luo, Wei ACS Omega [Image: see text] Motivated by Matthias’ sixth rule for finding new superconducting materials in a cubic symmetry, we report the cluster expansion calculations, based on the density functional theory, of the superconducting properties of Al(0.5)Zr(0.5)H(3). The Al(0.5)Zr(0.5)H(3) structure is thermodynamically and dynamically stable up to at least 200 GPa. The structural properties suggest that the Al(0.5)Zr(0.5)H(3) structure is a metallic. We calculate a superconducting transition temperature using the Allen–Dynes modified McMillan equation and anisotropic Migdal–Eliashberg equation. As result of this, the anisotropic Migdal–Eliashberg equation demonstrated that it exhibits superconductivity under high pressure with relatively high-T(c) of 55.3 K at a pressure of 100 GPa among a family of simple cubic structures. Therefore, these findings suggest that superconductivity could be observed experimentally in Al(0.5)Zr(0.5)H(3). American Chemical Society 2022-08-01 /pmc/articles/PMC9386819/ /pubmed/35990471 http://dx.doi.org/10.1021/acsomega.2c02447 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Tsuppayakorn-aek, Prutthipong
Ahuja, Rajeev
Bovornratanaraks, Thiti
Luo, Wei
Superconducting Gap of Pressure Stabilized (Al(0.5)Zr(0.5))H(3) from Ab Initio Anisotropic Migdal–Eliashberg Theory
title Superconducting Gap of Pressure Stabilized (Al(0.5)Zr(0.5))H(3) from Ab Initio Anisotropic Migdal–Eliashberg Theory
title_full Superconducting Gap of Pressure Stabilized (Al(0.5)Zr(0.5))H(3) from Ab Initio Anisotropic Migdal–Eliashberg Theory
title_fullStr Superconducting Gap of Pressure Stabilized (Al(0.5)Zr(0.5))H(3) from Ab Initio Anisotropic Migdal–Eliashberg Theory
title_full_unstemmed Superconducting Gap of Pressure Stabilized (Al(0.5)Zr(0.5))H(3) from Ab Initio Anisotropic Migdal–Eliashberg Theory
title_short Superconducting Gap of Pressure Stabilized (Al(0.5)Zr(0.5))H(3) from Ab Initio Anisotropic Migdal–Eliashberg Theory
title_sort superconducting gap of pressure stabilized (al(0.5)zr(0.5))h(3) from ab initio anisotropic migdal–eliashberg theory
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9386819/
https://www.ncbi.nlm.nih.gov/pubmed/35990471
http://dx.doi.org/10.1021/acsomega.2c02447
work_keys_str_mv AT tsuppayakornaekprutthipong superconductinggapofpressurestabilizedal05zr05h3fromabinitioanisotropicmigdaleliashbergtheory
AT ahujarajeev superconductinggapofpressurestabilizedal05zr05h3fromabinitioanisotropicmigdaleliashbergtheory
AT bovornratanaraksthiti superconductinggapofpressurestabilizedal05zr05h3fromabinitioanisotropicmigdaleliashbergtheory
AT luowei superconductinggapofpressurestabilizedal05zr05h3fromabinitioanisotropicmigdaleliashbergtheory