Electron phonon coupling and superconductivity in α-MoB₂ as a function of pressure

We have studied the lattice dynamics, electron-phonon coupling, and superconducting properties of α-MoB2, 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 α-MoB2 forms, the phonon-mediated pairing falls into the strong-coupling regime, and the estimate for the superconducting critical temperature Tc agrees well with experimental observations. When further increasing the applied pressure, a reduction of Tc is predicted, which correlates with a hardening of the acoustic low-frequency phonon modes and a decrease of the electron-phonon coupling parameter.