Ab initio calculations of the geometry and electronic structure of hydrogenated As/Ge(100)

被引：3

作者：

Mankefors, S ^{[1
]}

Nilsson, PO ^{[1
]}

Kanski, J ^{[1
]}

机构：

[1] Chalmers, Dept Phys, S-41296 Gothenburg, Sweden

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.60.1933

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Arsenic deposited on Ge(100) has been investigated by means of ab initio local-density approximation calculations. The results support a previous interpretation of photoemission data in terms of symmetric As dimers. Additional surface states have been found in an energy range not investigated experimentally. Upon adsorption of hydrogen the dimerization is broken and each As atom binds two H atoms instead. The remaining single dangling p(z) orbital is shifted into the projected bulk density of states. The modified surface-state band structure is predicted to contain some features that should be clearly visible in photoemission spectra.

引用

页码：1933 / 1938

页数：6

共 50 条

[1] Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations
Nasir, Hamsa Naji
Abdulsattar, Mudar A.
Abduljalil, Hayder M.
ADVANCES IN CONDENSED MATTER PHYSICS, 2012, 2012
[2] Ab initio calculations of the atomic and electronic structure of clean and hydrogenated diamond (110) surfaces
Kern, G
Hafner, J
PHYSICAL REVIEW B, 1997, 56 (07): : 4203 - 4210
[3] Ab initio calculations of the geometry and electronic structure of point defects in ferroelectrics with a perovskite structure
O. E. Kvyatkovskiĭ
Physics of the Solid State, 2009, 51 : 982 - 990
[4] Ab Initio Calculations of the Geometry and Electronic Structure of Point Defects in Ferroelectrics with a Perovskite Structure
Kvyatkovskii, O. E.
PHYSICS OF THE SOLID STATE, 2009, 51 (05) : 982 - 990
[5] Ab initio calculations of the geometry, electronic structure, and vibrational spectrum of (acetoxymethyl)triflouorosilane
Lazarev, IM
Ratovskii, GV
Brodskaya, EI
Lazareva, NF
RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2003, 73 (07) : 1065 - 1071
[6] Ab initio Calculations of the Geometry, Electronic Structure, and Vibrational Spectrum of (Acetoxymethyl)triflouorosilane
I. M. Lazarev
G. V. Ratovskii
E. I. Brodskaya
N. F. Lazareva
Russian Journal of General Chemistry, 2003, 73 : 1065 - 1071
[7] Ab initio calculations of the electronic structure of glucocorticoids
Kubli-Garfias, C
Vázquez-Ramírez, R
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 454 (2-3): : 267 - 275
[8] Electronic Structure of Sr(Pt;Pd)2Ge2 Superconductors by Ab Initio Calculations
M. J. Winiarski
Journal of Superconductivity and Novel Magnetism, 2016, 29 : 29 - 32
[9] Electronic Structure of Sr(Pt;Pd)2Ge2 Superconductors by Ab Initio Calculations
Winiarski, M. J.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2016, 29 (01) : 29 - 32
[10] Hydrogenated caged clusters of Si, Ge, and Sn and their endohedral doping with atoms: Ab initio calculations
Kumar, Vijay
Kawazoe, Yoshiyuki
PHYSICAL REVIEW B, 2007, 75 (15)

← 1 2 3 4 5 →