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

被引：4

作者：

Tutuncu, H. M. ^{[1
,2
]}

Karaca, Ertugrul ^{[1
]}

Srivastava, G. P. ^{[3
]}

机构：

[1] Sakarya Univ, Fen Edebiyat Fak, Fiz Bolumu, TR-54187 Adapazar, Turkey

[2] Sakarya Univ, BIMAYAM Biyomed, Manyet & Yariletken Malzemeler Arastmra Merkezi, TR-54187 Sakarya, Turkey

[3] Univ Exeter, Sch Phys, Stocker Rd, Exeter EX4 4QL, Devon, England

来源：

SURFACE SCIENCE | 2016年 / 647卷

关键词：

Density functional theory; Hydrogen-terminated surface; Surface relaxation; Surface phonon; SCANNING-TUNNELING-MICROSCOPY; CMOS;

D O I：

10.1016/j.susc.2015.12.003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：17 / 25

页数：9

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