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

作者：Tutuncu H M^*; Karaca Ertugrul; Srivastava G P

来源：Surface Science, 2016, 647: 17-25.

DOI：10.1016/j.susc.2015.12.003

• Density functional theory
• Hydrogen-terminated surface
• Surface relaxation
• Surface phonon

A first-principles study, using a linear-response approach based on the pseudopotential method and the generalised gradient approximation, has been made to examine the phonon spectrum of the hydrogen-terminated Si(110)-(1 x 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 be 2.4 meV, which compares very well with the experimental value of 1.9 meV.

• 出版日期2016-5