Michele Lazzeri — Page 3

arXiv2003

Phonon dispersion and lifetimes in MgB2

We measure phonon dispersion and linewidth in a single crystal of MgB_2 along the Gamma-A, Gamma-M and A-L directions using inelastic X-Ray scattering. We use Density Functional Theory to compute the effect of both electron-phonon coupling and anharmonicity on the linewidth, obtaining excellent agreement with experiment. Anomalous broadening of the E_2g phonon mode is found all along Gamma-A. The dominant contribution to the linewidth is always the electron-phonon coupling.

cond-mat.supr-con↗

arXiv2002

First principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2

We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix with respect to a uniform electric field. In contrast to previous approaches, the computational effort required by our method for the evaluation of the intensities is negligible compared to that required for the calculation of vibrational frequencies. As a first application, we study the signature of 3- and 4-membered rings in the the Raman spectra of several polymorphs of SiO2, including a zeolite having 102 atoms per unit cell.

cond-mat.mtrl-sci↗