Effective inter-band coupling in MgB2 due to anharmonic phonons

Abstract

We investigate the origin of the inter-band coupling in MgB2 by focusing on its unusual phononic features, namely, the strong anharmonicity of the phonons and the presence of both linear and quadratic electron-phonon interactions of the Su-Schrieffer-Heeger (SSH) type. The bare electronic Hamiltonian has two bands with intra- and inter-band hopping, which lead to two decoupled hybridized bands. The phonon Hamiltonian including the anharmonic terms is diagonalized approximately by a squeezing transformation, which causes the softening of the phonon frequency. The linear SSH coupling amplitude is reduced, consistently with the estimates from first-principle calculations. Additionally, the quadratic coupling generates an effective phonon-induced interaction between the hybridized bands, which is non-vanishing even in the limit of vanishing inter-bare-band hopping amplitude.