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.
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