Phonon Dispersion and Electron-Phonon Coupling inMgB2andAlB2

2001/03/31 by K.-P. Bohnen, K. -P. Bohnen, R. Heid +1 · 10 citations
Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Superconductivity in MgB2 and Alloys #Thermal Expansion and Ionic Conductivity #cond-mat.supr-con

paper · pdf · doi:10.1103/physrevlett.86.5771

10 pages, 4 figures, to appear in Phys. Rev. Lett

arxiv created 2001/05/07 · openalex publication_date 2001/06/18 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB2 and the isostructural AlB2 within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. Complete phonon dispersion curves and Eliashberg functions alpha2F are calculated for both systems. The main differences are related to high frequency in-plane boron vibrations, which are strongly softened in MgB2 and exhibit an exceptionally strong electron-phonon coupling. We also report on Raman measurements, which support the theoretical findings. Implications for the superconducting transition temperature are briefly discussed.

Citations

• Theory of Superconductivity
• Explicit local exchange-correlation potentials

Cited by

• A first-principles prediction of two-dimensional superconductivity in pristine B2C single layers
• A model Hamiltonian for MgB \mathsf₂ which takes into account its unusual phononic features
• Theoretical Evidences for Enhanced Superconducting Transition Temperature of CaSi2 in a High-Pressure AlB2 Phase
• Disorder-induced collapse of the electron-phonon coupling inMgB2observed by Raman spectroscopy
• Prediction of HighTcSuperconductivity in Hole-Doped LiBC
• Electronic structure and weak electron-phonon coupling inTaB2
• Multiband model for tunneling inMgB2junctions
• Multiband superconductivity in Pb, H under pressure and CaBeSi fromab initiocalculations
• Phonon structure inI−Vcharacteristic ofMgB2point contacts
• Doping-induced spectral shifts in two-dimensional metal oxides