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We report first-principles calculations of the electronic band structure andlattice dynamics for the new superconductor MgB$_{2}$. The excellent agreementbetween theory and our inelastic neutron scattering measurements of the phonondensity of states gives confidence that the calculations provide a sounddescription of the physical properties of the system. The numerical resultsreveal that the in-plane boron phonons (with E$_{2g}$ symmetry) near thezone-center are very anharmonic, and are strongly coupled to the partiallyoccupied planar B $\sigma$ bands near the Fermi level. This giant anharmonicityand non-linear electron-phonon coupling is key to explaining the observed highT$_{c}$ and boron isotope effect in MgB$_{2}$

physical review letters

Giant Anharmonicity and Nonlinear Electron-Phonon Coupling in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>MgB</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: A Combined First-Principles Calculation and Neutron Scattering Study

Giant Anharmonicity and Nonlinear Electron-Phonon Coupling inMgB2: A Combined First-Principles Calculation and Neutron Scattering Study