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Electron-phonon coupling and superconductivity in $\alpha$-MoB$_2$ as a function of pressure

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Title: Electron-phonon coupling and superconductivity in $\alpha$-MoB$_2$ as a function of pressure
Authors: Carmona-Galván, Marco-Antonio, Heid, Rolf, De la Peña-Seaman, Omar
Source: Phys. Scr. 98 115975 (2023)
Publication Year: 2023
Collection: Condensed Matter
Subject Terms: Condensed Matter - Superconductivity, Condensed Matter - Materials Science
More Details: We have studied the lattice dynamics, electron-phonon coupling, and superconducting properties of $\alpha$-MoB$_2$, as a function of applied pressure, within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. We found that phonon modes located along the A$-$H, H$-$L, and L$-$A high-symmetry paths exhibit large phonon linewidths and contribute significantly to the electron-phonon coupling constant. Although linewidths are particularly large for the highest-frequency optical phonon modes (dominated by B vibrations), their contribution to the electron-phonon coupling constant is marginal. The latter is largely controlled by the acoustic low-frequency modes of predominantly Mo character. It was observed that at a pressure of $90$~GPa, where $\alpha$-MoB$_2$ forms, the phonon-mediated pairing falls into the strong-coupling regime, and the estimate for the superconducting critical temperature $T_c$ agrees well with experimental observations. When further increasing the applied pressure, a reduction of $T_c$ is predicted, which correlates with a hardening of the acoustic low-frequency phonon modes and a decrease of the electron-phonon coupling parameter.
Comment: Updated and accepted for publication version
Document Type: Working Paper
DOI: 10.1088/1402-4896/ad03c7
Access URL: http://arxiv.org/abs/2306.00803
Accession Number: edsarx.2306.00803
Database: arXiv
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  Data: Electron-phonon coupling and superconductivity in $\alpha$-MoB$_2$ as a function of pressure
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  Data: <searchLink fieldCode="AR" term="%22Carmona-Galván%2C+Marco-Antonio%22">Carmona-Galván, Marco-Antonio</searchLink><br /><searchLink fieldCode="AR" term="%22Heid%2C+Rolf%22">Heid, Rolf</searchLink><br /><searchLink fieldCode="AR" term="%22De+la+Peña-Seaman%2C+Omar%22">De la Peña-Seaman, Omar</searchLink>
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  Data: Phys. Scr. 98 115975 (2023)
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  Data: 2023
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  Data: We have studied the lattice dynamics, electron-phonon coupling, and superconducting properties of $\alpha$-MoB$_2$, as a function of applied pressure, within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. We found that phonon modes located along the A$-$H, H$-$L, and L$-$A high-symmetry paths exhibit large phonon linewidths and contribute significantly to the electron-phonon coupling constant. Although linewidths are particularly large for the highest-frequency optical phonon modes (dominated by B vibrations), their contribution to the electron-phonon coupling constant is marginal. The latter is largely controlled by the acoustic low-frequency modes of predominantly Mo character. It was observed that at a pressure of $90$~GPa, where $\alpha$-MoB$_2$ forms, the phonon-mediated pairing falls into the strong-coupling regime, and the estimate for the superconducting critical temperature $T_c$ agrees well with experimental observations. When further increasing the applied pressure, a reduction of $T_c$ is predicted, which correlates with a hardening of the acoustic low-frequency phonon modes and a decrease of the electron-phonon coupling parameter.<br />Comment: Updated and accepted for publication version
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        Type: general
      – SubjectFull: Condensed Matter - Materials Science
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      – TitleFull: Electron-phonon coupling and superconductivity in $\alpha$-MoB$_2$ as a function of pressure
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