Electronic Structure and Electron-Phonon Interaction in Hexagonal Yttrium

Details Electronic Structure and Electron-Phonon Interaction in Hexagonal Yttrium Electronic Structure and Electron-Phonon Interaction in Hexagonal Yttrium

2006-07-06

arxiv.org/abs/cond-mat/0607176v3

Physics

Condensed Matter

Superconductivity

8 pages, 7 figures, Added linear-response calculations using full-potential LMTO method

Scientific paper

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.

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