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Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity screening

delete2024-11-21
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PRE
AI
O
Oliver A. Dicks *
K
Kateryna Foyevtsova
I
Ilya Elfimov
R
Rohit P. Prasankumar
G
G. A. Sawatzky
DOI:10.1103/PhysRevB.110.184517delete
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摘要

摘要

En 中文
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density functional theory calculated electronic band structures of phonon modes corresponding to atomic displacements for various materials. We have applied this method to well-known conventional superconductors including MgB2, H3S and other hydrides as examples.

期刊

Physical Review B 封面图
Physical Review B
IF:
3.7
论文数:
15.4W
被引数:
41.0W

机构

I
Intellectual Ventures
学者数:
127
论文数: 65
被引数: 2
U
University of British Columbia
学者数:
7.0W
论文数: 6.1W
被引数: 8.6W
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