Electronic Structure and Electron-Phonon Interaction in Hexagonal Yttrium

Abstract

To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal close-packed (hcp) yttrium, stable at ambient pressure and double hexagonal close-packed (dhcp) yttrium, stable up to around 44 GPa, using density-functional-based methods. Our results show that as one goes from hcp yttrium to dhcp yttrium, there is (i) a substantial charge-transfer from s->d with extensive modifications of the d-band and a sizable reduction in the density of states at the Fermi energy, (ii) a substantial stiffening of phonon modes with the electron-phonon coupling covering the entire frequency range, (iii) an increase in the electron-phonon coupling constant \lambda from 0.55 to 1.24, leading to a change in the superconducting transition temperature T_c from 0.3 K to 15.3 K for \mu*=0.2.