Giant anharmonicity and non-linear electron-phonon coupling in MgB$_{2}$; A combined first-principles calculations and neutron scattering study

Details Giant anharmonicity and non-linear electron-phonon coupling in MgB$_{2}$; A combined first-principles calculations and neutron scattering study Giant anharmonicity and non-linear electron-phonon coupling in MgB$_{2}$; A combined first-principles calculations and neutron scattering study

2001-03-22

arxiv.org/abs/cond-mat/0103469v2

Phys. Rev. Lett. 87, 037001 (2001)

Physics

Condensed Matter

Materials Science

In this revised version (to appear in PRL) we also discuss the boron isotope effect. Please visit http://www.ncnr.nist.gov/sta

Scientific paper

10.1103/PhysRevLett.87.037001

We report first-principles calculations of the electronic band structure and lattice dynamics for the new superconductor MgB$_{2}$. The excellent agreement between theory and our inelastic neutron scattering measurements of the phonon density of states gives confidence that the calculations provide a sound description of the physical properties of the system. The numerical results reveal that the in-plane boron phonons (with E$_{2g}$ symmetry) near the zone-center are very anharmonic, and are strongly coupled to the partially occupied planar B $\sigma$ bands near the Fermi level. This giant anharmonicity and non-linear electron-phonon coupling is key to explaining the observed high T$_{c}$ and boron isotope effect in MgB$_{2}$

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