Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces

Abstract

Helium atom scattering (HAS) studies of the H-covered Mo(110) and W(110) surfaces reveal a two-fold 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 compared to the clean surfaces. Moreover, the smaller indentation in the HAS spectra can be clearly identified as a Kohn anomaly. Based on our results and the recently improved understanding of the He scattering mechanism we argue that the larger anomalous dip is due to electron-hole excitations by the He scattering.