Ab Initio Calculations Of The Si(001) Surface Reconstructions Using Density Functional Theory

机译：使用密度泛函理论的Si（001）表面重建的AB初始计算

获取原文

页面导航

摘要
著录项
相似文献
相关主题

摘要

Calculations of the Si(001) surface reconstructions were carried out using the model based on the density functional theory. Comparison of energy characteristic of surfaces with various reconstructions was done. The reconstruction c(4×2) was demonstrated to be the most energy favorable. Parameters of buckling dimers, that are the elements of this reconstruction, were determined.

机译：基于密度泛函理论，使用模型进行Si（001）表面重建的计算。完成了各种重建的表面能量的比较。重建C（4×2）被证明是最有利的能量。确定了屈曲二聚体的参数，即这种重建的元素。

著录项

来源
《International Workshops and Tutorials on Electron Devices and Materials》|2006年||共3页
会议地点
作者
Constantin Yu. Zinchenko; Nataly L. Shwartz; Zoya Sh. Yanovitskaja; Yuri N. Morokov;
展开▼
作者单位

展开▼
会议组织
原文格式 PDF
正文语种
中图分类 TN6-53;
关键词
Modeling; DFT; Si(001); Reconstruction;

机译：建模;DFT;Si（001）;重建;

相似文献

外文文献
中文文献
专利

1. The catalytic role of an isolated-Ti atom in the hydrogenation of Ti-doped Al(001) surface: An ab initio density functional theory calculation [J] . Du AJ, Smith SC, Lu GQ Chemical Physics Letters . 2007,第1a3期

机译：孤立的Ti原子在掺Ti的Al（001）表面氢化中的催化作用：从头算密度函数理论计算
2. The catalytic role of an isolated-Ti atom in the hydrogenation of Ti-doped Al(001) surface: An ab initio density functional theory calculation [J] . Du AJ, Smith SC, Lu GQ Chemical Physics Letters . 2007,第1a3期

机译：孤立的Ti原子在掺Ti的Al（001）表面氢化中的催化作用：从头算密度函数理论计算
3. Electronic Structure of Unsaturated V2O5(001) and (100) Surfaces: Ab Initio Density Functional Theory Studies [J] . P. Hejduk, M. Witko, K. Hermann Topics in Catalysis . 2009,第8期

机译：V2O5（001）和（100）不饱和表面的电子结构：从头算密度泛函理论研究
4. Ab Initio Calculations Of The Si(001) Surface Reconstructions Using Density Functional Theory [C] . Constantin Yu. Zinchenko, Nataly L. Shwartz, Zoya Sh. Yanovitskaja, International Workshops and Tutorials on Electron Devices and Materials . 2006

机译：使用密度泛函理论的Si（001）表面重建的AB初始计算
5. Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation. [D] . Yao, Yongxin. 2009

机译：玻璃形成趋势的热力学预测，金属玻璃的成簇在胶中的模型，从头算紧密结合计算以及具有强电子相关性的系统的新密度泛函理论的发展。
6. Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface [O] . Chaitanya K. Narula, Lawrence F. Allard, Zili Wu -1

机译：从头算密度函数计算和CO与θ-Al2O3（010）表面上Pd原子相互作用的红外研究
7. Electronic Structure of Unsaturated V2O5(001) and (100) Surfaces: Ab Initio Density Functional Theory Studies [O] . P. Hejduk, M. Witko, K. Hermann 2009

机译：V2O5（001）和（100）不饱和表面的电子结构：从头算密度泛函理论研究

Ab Initio Calculations Of The Si(001) Surface Reconstructions Using Density Functional Theory

摘要

著录项

相似文献

相关主题

期刊订阅