First-principles investigation of the superconducting properties of MgXB4 (X = Al, Li, Na, K)

Yongbo Li; Honggang Chen; Guangyu Han; Xiaopeng Zhao

doi:10.1016/j.physc.2020.1353732

First-principles investigation of the superconducting properties of MgXB₄ (X = Al, Li, Na, K)

Yongbo Li
, Honggang Chen
, Guangyu Han
, Xiaopeng Zhao

School of Physical Science and Technology

Northwestern Polytechnical University Xian

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

4 Scopus citations

Abstract

The discovery of superconductivity of MgB₂ has attracted considerable research attention. Further exploration and discovery of MgB₂-like superconductors are important to determine the properties of MgB₂ and enhance our understanding of the superconducting mechanism. Four MgB₂-like MgXB₄ (X = Al, Li, Na, K) superconductors based on an MgB₂ structure were designed in this study. The electronic structure, phonon dispersion relationship, Eliashberg spectral function, electron-phonon coupling constant (λ), and superconductivity of MgXB₄ were investigated using a first-principles approach. The results indicated that MgXB₄ (X = Al, Li, Na, K) were dynamically stable and demonstrated metallic characteristics. Further study of the Eliashberg spectral function and electron-phonon coupling constant indicated that these compounds were superconductors. The calculated superconducting transition temperatures (T_C) of MgXB₄ (X = Al, Li, Na, K) were 0.12, 22.7, 28.1, and 30.4 K, respectively.

Original language	English
Article number	1353732
Journal	Physica C: Superconductivity and its Applications
Volume	577
DOIs	https://doi.org/10.1016/j.physc.2020.1353732
State	Published - 15 Oct 2020

Keywords

Density functional theory
First-principles
MgB-like superconductors
T

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title = "First-principles investigation of the superconducting properties of MgXB4 (X = Al, Li, Na, K)",

abstract = "The discovery of superconductivity of MgB2 has attracted considerable research attention. Further exploration and discovery of MgB2-like superconductors are important to determine the properties of MgB2 and enhance our understanding of the superconducting mechanism. Four MgB2-like MgXB4 (X = Al, Li, Na, K) superconductors based on an MgB2 structure were designed in this study. The electronic structure, phonon dispersion relationship, Eliashberg spectral function, electron-phonon coupling constant (λ), and superconductivity of MgXB4 were investigated using a first-principles approach. The results indicated that MgXB4 (X = Al, Li, Na, K) were dynamically stable and demonstrated metallic characteristics. Further study of the Eliashberg spectral function and electron-phonon coupling constant indicated that these compounds were superconductors. The calculated superconducting transition temperatures (TC) of MgXB4 (X = Al, Li, Na, K) were 0.12, 22.7, 28.1, and 30.4 K, respectively.",

keywords = "Density functional theory, First-principles, MgB-like superconductors, T",

author = "Yongbo Li and Honggang Chen and Guangyu Han and Xiaopeng Zhao",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = oct,

day = "15",

doi = "10.1016/j.physc.2020.1353732",

language = "英语",

volume = "577",

journal = "Physica C: Superconductivity and its Applications",

issn = "0921-4534",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - First-principles investigation of the superconducting properties of MgXB4 (X = Al, Li, Na, K)

AU - Li, Yongbo

AU - Chen, Honggang

AU - Han, Guangyu

AU - Zhao, Xiaopeng

PY - 2020/10/15

Y1 - 2020/10/15

N2 - The discovery of superconductivity of MgB2 has attracted considerable research attention. Further exploration and discovery of MgB2-like superconductors are important to determine the properties of MgB2 and enhance our understanding of the superconducting mechanism. Four MgB2-like MgXB4 (X = Al, Li, Na, K) superconductors based on an MgB2 structure were designed in this study. The electronic structure, phonon dispersion relationship, Eliashberg spectral function, electron-phonon coupling constant (λ), and superconductivity of MgXB4 were investigated using a first-principles approach. The results indicated that MgXB4 (X = Al, Li, Na, K) were dynamically stable and demonstrated metallic characteristics. Further study of the Eliashberg spectral function and electron-phonon coupling constant indicated that these compounds were superconductors. The calculated superconducting transition temperatures (TC) of MgXB4 (X = Al, Li, Na, K) were 0.12, 22.7, 28.1, and 30.4 K, respectively.

AB - The discovery of superconductivity of MgB2 has attracted considerable research attention. Further exploration and discovery of MgB2-like superconductors are important to determine the properties of MgB2 and enhance our understanding of the superconducting mechanism. Four MgB2-like MgXB4 (X = Al, Li, Na, K) superconductors based on an MgB2 structure were designed in this study. The electronic structure, phonon dispersion relationship, Eliashberg spectral function, electron-phonon coupling constant (λ), and superconductivity of MgXB4 were investigated using a first-principles approach. The results indicated that MgXB4 (X = Al, Li, Na, K) were dynamically stable and demonstrated metallic characteristics. Further study of the Eliashberg spectral function and electron-phonon coupling constant indicated that these compounds were superconductors. The calculated superconducting transition temperatures (TC) of MgXB4 (X = Al, Li, Na, K) were 0.12, 22.7, 28.1, and 30.4 K, respectively.

KW - Density functional theory

KW - First-principles

KW - MgB-like superconductors

KW - T

UR - https://www.scopus.com/pages/publications/85087952262

U2 - 10.1016/j.physc.2020.1353732

DO - 10.1016/j.physc.2020.1353732

M3 - 文章

AN - SCOPUS:85087952262

SN - 0921-4534

VL - 577

JO - Physica C: Superconductivity and its Applications

JF - Physica C: Superconductivity and its Applications

M1 - 1353732

ER -

First-principles investigation of the superconducting properties of MgXB₄ (X = Al, Li, Na, K)

Abstract

Keywords

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