Prediction of phonon-mediated superconductivity in new Ti-based M2AX phases

Ertugrul Karaca; Peter John Phares Byrne; Philip James Hasnip; Matt Probert

doi:10.1038/s41598-022-17539-8

Prediction of phonon-mediated superconductivity in new Ti-based M2AX phases

Ertugrul Karaca, Peter John Phares Byrne, Philip James Hasnip, Matt Probert

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M2AX phases, and the best candidates are then studied in more detail using density functional theory electron–phonon coupling calculations. The detailed calculations agree with the simple predictions, and Ti2AlX (X: B, C and N) materials are predicted to have higher values of 𝑇𝑐 than any currently known hexagonal M2AX phases. The electronic states at the Fermi level are dominated by the Ti 3d states. The choice of X (X: B, C and N) has a significant impact on the electronic density of states but not on the phonon characteristics. The electron–phonon coupling parameter for Ti2AlX (X: B, C and N) was determined to be 0.685, 0.743 and 0.775 with a predicted 𝑇𝑐 of 7.8 K, 10.8 K and 13.0 K, respectively.

Original language	English
Article number	13198
Number of pages	10
Journal	Scientific Reports
Volume	12
DOIs	https://doi.org/10.1038/s41598-022-17539-8
Publication status	Published - 1 Aug 2022

Bibliographical note

Keywords

SUPERCONDUCTIVITY
electron-phonon coupling
ELECTRONIC STRUCTURE
metallic carbides
MAX phase

Access to Document

10.1038/s41598-022-17539-8Licence: CC BY

s41598-022-17539-8
©2022, The Author(s).
Final published version, 3.68 MBLicence: CC BY

York: Transforming Research-Oriented Software Engineering
Hasnip, P. J.
EPSRC
1/04/18 → 31/03/24
Project: Research project (funded) › Research
Support for the UKCP Consortium
Probert, M. & Hasnip, P. J.
EPSRC
1/04/17 → 31/12/22
Project: Research project (funded) › Research

Ti2AlX (Dataset for Prediction of phonon-mediated superconductivity in new Ti-based M2AX phases).
Probert, M. (Creator), Karaca, E. (Creator), Byrne, P. J. P. (Creator) & Hasnip, P. J. (Creator), University of York, 9 Aug 2022
DOI: 10.15124/96db75da-eeef-4d8b-9e51-b5314f79eeea
Dataset

Cite this

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title = "Prediction of phonon-mediated superconductivity in new Ti-based M2AX phases",

abstract = "A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M2AX phases, and the best candidates are then studied in more detail using density functional theory electron–phonon coupling calculations. The detailed calculations agree with the simple predictions, and Ti2AlX (X: B, C and N) materials are predicted to have higher values of 푇푐 than any currently known hexagonal M2AX phases. The electronic states at the Fermi level are dominated by the Ti 3d states. The choice of X (X: B, C and N) has a significant impact on the electronic density of states but not on the phonon characteristics. The electron–phonon coupling parameter for Ti2AlX (X: B, C and N) was determined to be 0.685, 0.743 and 0.775 with a predicted 푇푐 of 7.8 K, 10.8 K and 13.0 K, respectively.",

keywords = "SUPERCONDUCTIVITY, electron-phonon coupling, ELECTRONIC STRUCTURE, metallic carbides, MAX phase",

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T1 - Prediction of phonon-mediated superconductivity in new Ti-based M2AX phases

AU - Karaca, Ertugrul

AU - Byrne, Peter John Phares

AU - Hasnip, Philip James

AU - Probert, Matt

PY - 2022/8/1

Y1 - 2022/8/1

N2 - A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M2AX phases, and the best candidates are then studied in more detail using density functional theory electron–phonon coupling calculations. The detailed calculations agree with the simple predictions, and Ti2AlX (X: B, C and N) materials are predicted to have higher values of 푇푐 than any currently known hexagonal M2AX phases. The electronic states at the Fermi level are dominated by the Ti 3d states. The choice of X (X: B, C and N) has a significant impact on the electronic density of states but not on the phonon characteristics. The electron–phonon coupling parameter for Ti2AlX (X: B, C and N) was determined to be 0.685, 0.743 and 0.775 with a predicted 푇푐 of 7.8 K, 10.8 K and 13.0 K, respectively.

AB - A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M2AX phases, and the best candidates are then studied in more detail using density functional theory electron–phonon coupling calculations. The detailed calculations agree with the simple predictions, and Ti2AlX (X: B, C and N) materials are predicted to have higher values of 푇푐 than any currently known hexagonal M2AX phases. The electronic states at the Fermi level are dominated by the Ti 3d states. The choice of X (X: B, C and N) has a significant impact on the electronic density of states but not on the phonon characteristics. The electron–phonon coupling parameter for Ti2AlX (X: B, C and N) was determined to be 0.685, 0.743 and 0.775 with a predicted 푇푐 of 7.8 K, 10.8 K and 13.0 K, respectively.

KW - SUPERCONDUCTIVITY

KW - electron-phonon coupling

KW - ELECTRONIC STRUCTURE

KW - metallic carbides

KW - MAX phase

U2 - 10.1038/s41598-022-17539-8

DO - 10.1038/s41598-022-17539-8

M3 - Article

SN - 2045-2322

VL - 12

JO - Scientific Reports

JF - Scientific Reports

M1 - 13198

ER -

Prediction of phonon-mediated superconductivity in new Ti-based M2AX phases

Abstract

Bibliographical note

Keywords

Access to Document

Projects

York: Transforming Research-Oriented Software Engineering

Support for the UKCP Consortium

Datasets

Ti2AlX (Dataset for Prediction of phonon-mediated superconductivity in new Ti-based M2AX phases).

Cite this