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Electronic structure and electron-phonon interaction in hexagonal yttrium by density functional calculations

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Title Electronic structure and electron-phonon interaction in hexagonal yttrium by density functional calculations
 
Creator SINGH, PP
 
Subject linear-response theory
superconductivity
pressure
transitions
lithium
metals
 
Description 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 are (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, and (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 to 15.3 K for mu(*)=0.2.
 
Publisher AMERICAN PHYSICAL SOC
 
Date 2011-07-17T13:06:20Z
2011-12-26T12:50:19Z
2011-12-27T05:36:33Z
2011-07-17T13:06:20Z
2011-12-26T12:50:19Z
2011-12-27T05:36:33Z
2007
 
Type Article
 
Identifier PHYSICAL REVIEW B, 75(12), -
1098-0121
http://dx.doi.org/10.1103/PhysRevB.75.125101
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4738
http://hdl.handle.net/10054/4738
 
Language en