Ab initio calculations of surface phonons of the hydrogen-terminated Si(110)-(1 × 1) surface

Abstract

A first-principles study, using a linear-response approach based on the pseudopotential method and the generalized gradient approximation, has been made to examine the phonon spectrum of the hydrogen-terminated Si (110)- (1×1) surface. The calculated results compare very well with the results determined from a recent high-resolution electron-energy-loss spectroscopy measurement. In particular, the energy locations and polarization characteristics of the H-Si bond bending and H-Si stretching surface phonon modes have been determined and discussed in detail. The zone-centre splitting of the two H-Si stretching surface phonon modes is found to 2.4 meV, which compares very well with the experimental value of 1.9 meV.

Wet chemical preparation and isotope exchange process of H/D-terminated Si(111) and Si(110) studied by adsorbate vibrational analysis

“…The characteristic extinction of specific spots for the p2mg symmetry is also common to D:Si(110) and H:Si(110). Note that the spots corresponding to (10), ð 10Þ, (30), and ð 30Þ are missing for all energies, in accordance with the two-dimensional extinction rule. 8,41,42)…”

“…8) It was also found that the experimental data for surface phonons on H:Si(110) are useful for estimating the accuracy of first-principles calculations, such as quantum-mechanical calculations based on density functional theory (DFT), particularly in the frameworks of the local density approximation (LDA) 9) and generalized gradient approximation (GGA). 10) There are some inconsistencies between the results of the experiments and calculations, particularly in the vibrational frequencies of surface H atom modes. One possible approach to solving this problem is to study the phonon properties by examining the effects of atomic isotope replacement on the vibrational frequencies, both experimentally and theoretically.…”