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Phys. Rev. Lett. 98, 047005 (2007) [4 pages]

Electron-Phonon Interaction via Electronic and Lattice Wannier Functions: Superconductivity in Boron-Doped Diamond Reexamined

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Feliciano Giustino, Jonathan R. Yates, Ivo Souza, Marvin L. Cohen, and Steven G. Louie
Department of Physics, University of California at Berkeley, Berkeley, California 94720, USA, and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

Received 4 August 2006; published 24 January 2007

Wepresent a first-principles technique for investigating the electron-phonon interaction withmillions of k points in the Brillouin zone, which exploitsthe spatial localization of electronic and lattice Wannier functions. Wedemonstrate the effectiveness of our technique by elucidating the phononmechanism responsible for superconductivity in boron-doped diamond. Our calculated phononself-energy and Eliashberg spectral function show that superconductivity cannot beexplained without taking into account the finite-wave-vector Fourier components ofthe vibrational modes introduced by boron, as well as thebreaking of the diamond crystal periodicity induced by doping.

©2007 The American Physical Society

URL:	http://link.aps.org/doi/10.1103/PhysRevLett.98.047005
DOI:	10.1103/PhysRevLett.98.047005
PACS:	74.25.Kc; 74.20.-z; 74.25.Jb; 74.62.Dh 74.25.Kc Phonons in superconductors 74.20.-z Theories and models of superconducting state 74.25.Jb Electronic structure of superconductors 74.62.Dh Effects of crystal defects, doping and substitution on superconducting transition temperature YEAR: 2007

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