Antimony as A Passivant of Si(111) in the Si(111) (√3×√3)-Sb System

1992 ◽  
Vol 259 ◽  
Author(s):  
A. Hughes ◽  
T-H. Shen ◽  
C.C. Matthai
Keyword(s):  
Fermi Level ◽  
Valence Band ◽  
Density Of States ◽  
Surface State ◽  
Tight Binding ◽  
Valence Band Maximum ◽  
Electronic Density ◽  
Band Maximum ◽  
Electronic Density Of States ◽  
Tight Binding Method

ABSTRACTThe electronic density of states (DOS) for the Si(111) (√3×√3)-Sb system has been calculated using the tight binding method in the Extended Hiickel Approximation. We find that there is a gap of about 0.8eV between the valence band maximum (VBM) and a surface state. This is in contrast with the case of the unreconstructed (lxl) surface where the Fermi level lies at the surface state.

scholarly journals An Analytical Study on the Local Electronic Density of States of the Valence Bands in Amorphous Silicon Carbide

1998 ◽  
Vol 21 (3) ◽  
pp. 217-219 ◽  
Author(s):  
M. A. Grado-Caffaro ◽  
M. Grado-Caffaro
Keyword(s):  
Silicon Carbide ◽  
Amorphous Silicon ◽  
Valence Band ◽  
Density Of States ◽  
Analytical Study ◽  
Electronic Density ◽  
Amorphous Silicon Carbide ◽  
Electronic Density Of States ◽  
Valence Bands ◽  
Hybrid Orbitals

A formulation for the energy-averaged local valence band density of states of amorphous silicon carbide is derived. To this end,sp3-type hybrid orbitals are employed.

CATION ANTISITE DEFECTS AND ANTISITE-BASED-DEFECT COMPLEXES IN GaAs

1990 ◽  
Vol 04 (18) ◽  
pp. 1133-1136
Author(s):  
S.B. ZHANG
Keyword(s):  
Structural Change ◽  
Fermi Level ◽  
Valence Band ◽  
Valence Band Maximum ◽  
Recent Theory ◽  
Band Maximum ◽  
Defect Complexes ◽  
Atomic Exchange ◽  
Antisite Defects

Recent theory predicted that the Ga and B antisites in GaAs are bistable. As the Fermi level is lowered towards the valence-band maximum, a structural change from fourfold to threefold coordination will occur. The Ga antisite will undergo an atomic exchange in the presence of an As interstitial.

Electronic density of states and the x-ray photoelectron spectra of the valence band of Cu-Pd alloys

1986 ◽  
Vol 33 (4) ◽  
pp. 2370-2379 ◽  
Author(s):  
H. Winter ◽  
P. J. Durham ◽  
W. M. Temmerman ◽  
G. M. Stocks
Keyword(s):  
Valence Band ◽  
Density Of States ◽  
Photoelectron Spectra ◽  
Electronic Density ◽  
X Ray ◽  
Electronic Density Of States

EFFECT OF THE LOCAL SUBSTITUTION OF Co FOR Cu(1) ON THE ELECTRONIC STRUCTURE OF YBa2Cu3O7

1993 ◽  
Vol 07 (07) ◽  
pp. 471-481 ◽  
Author(s):  
JIU-YUAN GE ◽  
YUN-SONG ZHOU ◽  
LI-YUAN ZHONG ◽  
HUAI-YU WANG
Keyword(s):  
Electronic Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Recursion Method ◽  
Electronic Density ◽  
One Dimensional ◽  
Electronic Density Of States ◽  
Co Doping

The electronic density of states (DOS) of both pure and Co-substituted YBa 2 Cu 3 O 7 has been calculated by a recursion method. The results show that the total DOS at the Fermi level of YBa 2 Cu 3 O 7 mainly comes from the contributions of the O 2p and Cu 3d orbitals. After Co doping, the O 2p–Cu 3d bonds are destroyed while the O 2p–Co 3d bonds are formed at lower energies, and the total DOS at the Fermi level decreases strikingly. In addition, our results reveal that the CuO chain has a one-dimensional feature.

The Study of Electronic Density of States and Optical Properties of ZnO Nanotube by First-Principles

2015 ◽  
Vol 713-715 ◽  
pp. 2966-2969
Author(s):  
Yue Fan ◽  
Shao Chang Chen
Keyword(s):  
Optical Properties ◽  
Fermi Level ◽  
Density Of States ◽  
First Principles ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Zno Nanotube ◽  
Narrow Energy Range ◽  
Wide Energy ◽  
Better Than

In this paper, we studied the electronic density of states (DOS) and optical properties ZnO using first-principles method. We find that the electronic density of states was different in bulk ZnO and ZnO nanotube. The DOS of bulk ZnO spread at wide energy while the DOS of ZnO nanotube concentrated in a narrow energy range. The peak around-18 eV moved to a higher energy. The peaks more than Fermi level concentrated to the Fermi level, which meant the conductivity of ZnO nanotube was better than that of bulk ZnO. We also calculated the optical properties of ZnO nanotube. The optical properties showed that there were peaks around 8 eV, which may come from electrons transition between Zn 3dand O 2pstates. Our calculation provided a reference for the application of ZnO nanotube in optical devices.

Chemical Bonding and Pseudogap in Zn- and Cd-based Compounds with Complex Hexagonal Structures

2003 ◽  
Vol 805 ◽  
Author(s):  
Y. Ishii ◽  
K. Nozawa ◽  
T. Fujiwara
Keyword(s):  
Fermi Level ◽  
Density Of States ◽  
Chemical Bonding ◽  
First Principles ◽  
Electronic Structures ◽  
Unit Cell ◽  
First Principles Calculations ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Crystal Orbital

ABSTRACTElectronic structures of hexagonal Zn-Mg-Y and Cd58Y13 compounds are studied by first-principles calculations. Both of the systems show deep pseudogap in the electronic density of states near the Fermi level and considered to be stabilized electronically. To illustrate bonding nature of electronic wavefunctions, the crystal orbital Hamilton population (COHP) is calculated for neighboring pairs of atoms in the unit cell. It is found that the bonding nature is changed from bonding to anti-bonding almost exactly at the Fermi level for Zn-Zn and Cd-Cd bonds. On the contrary, for Zn/Cd-Y bonds, both of the states below and above the pseudogap behave as bonding ones. Possible effects of the p-d hybridization are discussed.

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