Ab-initio study of the anomalies in the He atom scattering spectra of H/Mo(110) and H/W(110)

Abstract

Helium atom scattering (HAS) studies of the H-covered Mo(110) and W(110) surfaces reveal a twofold anomaly in the respective dispersion curves. In order to explain this unusual behavior we performed density functional theory calculations of the atomic and electronic structure, the vibrational properties, and the spectrum of electron-hole excitations of those surfaces. Our work provides evidence for hydrogen adsorption induced Fermi surface nesting. The respective nesting vectors are in excellent agreement with the HAS data and recent angle resolved photoemission experiments of the H-covered alloy system Mo_0.95Re_0.05(110). Also, we investigated the electron-phonon coupling and discovered that the Rayleigh phonon frequency is lowered for those critical wave vectors. Moreover, the smaller indentation in the HAS spectra can be clearly identified as a Kohn anomaly. Based on our results for the susceptibility and the recently improved understanding of the He scattering mechanism we argue that the larger anomalous dip is due to a direct interaction of the He atoms with electron-hole excitations at the Fermi level.