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

[41] AB-INITIO CALCULATIONS FOR ELECTRONIC-STRUCTURE OF CARBAZOLE AND TRINITROFLUORENONE
BATRA, IP
BAGUS, PS
CLEMENTI, E
SEKI, H
THEORETICA CHIMICA ACTA, 1974, 32 (04): : 279 - 293
[42] Ab initio calculations of elastic properties and electronic structure of calcium selenide
Marinelli, F
Masri, P
Lichanot, A
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2000, 61 (04) : 603 - 608
[43] Electronic structure of LaO: ligand field versus ab initio calculations
Schamps, Joel
Bencheikh, Mohammed
Barthelat, Jean-Claude
Field, Robert W.
Journal of Chemical Physics, 1995, 103 (18):
[44] Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations
Liubomyr S. Monastyrskii
Yaroslav V. Boyko
Bogdan S. Sokolovskii
Vasylyna Ya. Potashnyk
Nanoscale Research Letters, 2016, 11
[45] Ab initio calculations of electronic structure of anatase TiO2
Chen, Q
Cao, HH
CHINESE PHYSICS, 2004, 13 (12): : 2121 - 2125
[46] AB-INITIO PSEUDOPOTENTIAL CALCULATIONS OF THE ATOMIC AND ELECTRONIC-STRUCTURE OF THE TA(100) AND TA(110) SURFACES
WU, CJ
YANG, LH
KLEPEIS, JE
MAILHIOT, C
PHYSICAL REVIEW B, 1995, 52 (16) : 11784 - 11792
[47] Ab initio cluster calculations of hydrogenated GaAs(001) surfaces
Fu, Q
Li, L
Hicks, RF
PHYSICAL REVIEW B, 2000, 61 (16): : 11034 - 11040
[48] Ab initio calculations of the electronic states of KRb
Park, SJ
Choi, YJ
Lee, YS
Jeung, GH
CHEMICAL PHYSICS, 2000, 257 (2-3) : 135 - 145
[49] Ab initio calculations on electronic states of CaOH
Theodorakopoulos, G
Petsalakis, ID
Liebermann, HP
Buenker, RJ
Koput, J
JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (10): : 4810 - 4819
[50] Study of the molecular geometry, electronic structure, and thermal stability of phosphazene and heterophosphazene rings with ab initio molecular orbital calculations
Jaeger, R
Debowski, M
Manners, I
Vancso, GJ
INORGANIC CHEMISTRY, 1999, 38 (06) : 1153 - 1159

← 1 2 3 4 5 →