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

[21] Electronic structure and excitations in oligoacenes from ab initio calculations
Kadantsev, ES
Stott, MJ
Rubio, A
JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (13)
[22] Ab initio pseudopotential calculations for the geometry and electronic structure of Si(114)-c(2 x 2)
Smardon, RD
Srivastava, GP
SURFACE SCIENCE, 2004, 566 : 895 - 899
[23] Ab initio electronic band structure calculations for beryllium chalcogenides
Kalpana, G
Pari, G
Mookerjee, A
Bhattacharyya, AK
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 1998, 12 (19): : 1975 - 1984
[24] Ab initio electronic band structure calculations for calcium monochalcogenides
Banu, IBS
Kalpana, G
Palanivel, B
Shenbagaraman, P
Rajagopalan, M
Yousuf, M
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 1998, 12 (16-17): : 1709 - 1717
[25] Parallel task processing in ab initio electronic structure calculations
Noda, EG
COMPUTATIONAL MATERIALS SCIENCE, 1998, 11 (02) : 128 - 131
[26] Ab initio studies of the atomic and electronic structure of pure and hydrogenated a-Si
Valladares, AA
Alvarez, F
Liu, Z
Sticht, J
Harris, J
EUROPEAN PHYSICAL JOURNAL B, 2001, 22 (04) : 443 - 453
[27] Ab initio studies of the atomic and electronic structure of pure and hydrogenated a-Si
A.A. Valladares
F. Alvarez
Z. Liu
J. Sticht
J. Harris
The European Physical Journal B - Condensed Matter and Complex Systems, 2001, 22 : 443 - 453
[28] Ab initio calculations for SrTiO3 (100) surface structure
Heifets, E
Eglitis, RI
Kotomin, EA
Borstel, G
FUNDAMENTAL PHYSICS OF FERROELECTRICS 2002, 2002, 626 : 285 - 293
[29] Structure of diamond(100) stepped surfaces from ab initio calculations
Alfonso, D
Drabold, D
Ulloa, S
JOURNAL OF PHYSICS-CONDENSED MATTER, 1996, 8 (06) : 641 - 647
[30] Ab-initio calculations of the electronic and atomic structure of solids and their surfaces
Drchal, V
Kudrnovsky, J
Turek, I
COMPUTER PHYSICS COMMUNICATIONS, 1996, 97 (1-2) : 111 - 123

← 1 2 3 4 5 →