Ab initio optical properties of Si(100)

被引：75
|
作者：
Palummo, M
Onida, G
Del Sole, R
Mendoza, BS
机构：
[1] Univ Roma Tor Vergata, Dipartimento Fis, Ist Nazl Fis Mat, I-00133 Rome, Italy
[2] AC Leon, Ctr Invest Opt, Guanajuato, Mexico
来源：
PHYSICAL REVIEW B | 1999年 / 60卷 / 04期
关键词：
D O I：
10.1103/PhysRevB.60.2522
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We compute the linear optical properties of different reconstructions of the clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving pseudopotentials. The equilibrium atomic geometries of the surfaces, determined from self-consistent total-energy calculations within the Car-Parrinello scheme, strongly influence reflectance anisotropy spectra, showing differences between the p(2 x 2) and c(4 x 2) reconstructions. The differential reflectivity spectrum for the c(4x2) reconstruction shows a positive peak at (h) over bar omega<1 eV, in agreement with experimental results. [S0163-1829(99)03928-4].
引用
收藏
页码：2522 / 2527
页数：6
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