期刊
SURFACE SCIENCE
卷 604, 期 9-10, 页码 857-861出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2010.02.011
关键词
Silicon; Strontium; Epitaxy; Density functional; Monte Carlo; Grand canonical Monte Carlo; Lattice gas; RHEED
资金
- National Science Foundation [MRSEC DMR 0520495, DMR 0705799]
- SRC
- Yale High Performance Computing Bulldog clusters
The ability to understand and predict the phase diagrams of surface phases from first principles can be valuable for developing processes for growth of epitaxial structures. In the growth of epitaxial oxides on Si (001), a submonolayer phase of Sr plays a key role. The physical structure for this phase, which has 2 x 3 symmetry and occurs at 1/6 monolayer Sr coverage, was recently elucidated using both first principles theory and diffraction experiments [J.W. Reiner, K.F. Garrity, F.J. Walker, S. Ismail-Beigi, C.H. Ahn, Role of strontium in oxide epitaxy on silicon (001), Phys. Rev. Lett. 101 (10) (2008) 105503.]. Our approach to understanding the broader Sr/Si phase diagram combines density functional theory with a thermodynamic analysis of the phase equilibrium between a Sr lattice gas and the 2 x 3 structure. We use reflection high energy electron diffraction (RHEED) to experimentally determine the phase diagram, finding good agreement with theoretical predictions. (C) 2010 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据