Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion

2004 ◽  
Vol 353 (3-4) ◽  
pp. 278-286 ◽  
Author(s):  
L.H. Yu ◽  
K.L. Yao ◽  
Z.L. Liu
Keyword(s):  
Conduction Band ◽  
Electronic Structures ◽  
Tetrahedral Semiconductors

Valence- and conduction-band densities of states for tetrahedral semiconductors: Theory and experiment

1989 ◽  
Vol 40 (14) ◽  
pp. 9644-9651 ◽  
Author(s):  
J. R. Chelikowsky ◽  
T. J. Wagener ◽  
J. H. Weaver ◽  
A. Jin
Keyword(s):  
Conduction Band ◽  
Densities Of States ◽  
Tetrahedral Semiconductors ◽  
Theory And Experiment

First-Principle Study of the Electronic and Optical Properties of Ti Doped ZnS

2012 ◽  
Vol 430-432 ◽  
pp. 173-176 ◽  
Author(s):  
Chang Peng Chen ◽  
Jian Xiong Xie ◽  
Jia Fu Wang
Keyword(s):  
Optical Properties ◽  
Fermi Level ◽  
Conduction Band ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Level Shifts ◽  
Calculation Results ◽  
Impurity Elements

Based on the density functional pseudopotential method, the electronic structures and the optical properties for Ti doped ZnS are investigated in detail. The calculation results indicate that the doping of Ti widens the band gap of ZnS and the Fermi level shifts upward into the conduction band. The impurity elements form new highly localized impurity energy level at the bottom of the conduction band near the Fermi level.,.Meanwhile, blue shifts are revealed in both the imaginary part of dielectric function and the absorption spectra corresponding to the change of band gaps.

Electronic Structures of the High-Pressure hcp and bcc Phases of Al: A Computer Aided Design and Simulation

2014 ◽  
Vol 556-562 ◽  
pp. 523-526
Author(s):  
Chao Xu ◽  
Dong Chen
Keyword(s):  
High Pressure ◽  
Band Structure ◽  
Valence Band ◽  
Conduction Band ◽  
Electronic Structures ◽  
Computer Aided Design ◽  
Valence Band Maximum ◽  
Lattice Constants ◽  
Wave Methods ◽  
Aided Design

Thestate-of-the-artplane-wave methods combined with ultra-soft pseudo-potentials were employed to study the crystal and electronic structures (density of state, band structure) of aluminum in its hcp and bcc structures. In our computation we used the PBE functional, which predicts lattice constants very close to the experimental data. The calculations reveal that the whole valence band of Al is dominated by the 3s and 3p states while the conduction band is mainly contributed by the 3p band. The band structure shows that bcc-Al has a 0eV gap, which reflects its metallic character. The dispersion curves near the valence band maximum and conduction band minimum are quite flat. Generally speaking, our work is an attempt to study the high pressure electronic structures of Al, which needs to be verified by experiments.

Defects induced changes in the electronic structures of MgO and their correlation with the optical properties: a special case of electron–hole recombination from the conduction band

RSC Advances ◽  
2016 ◽  
Vol 6 (98) ◽  
pp. 96398-96415 ◽  
Author(s):  
Nimai Pathak ◽  
Partha Sarathi Ghosh ◽  
Santosh K. Gupta ◽  
Ramakant Mahadeo Kadam ◽  
Ashok Arya
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Conduction Band ◽  
Electronic Structures ◽  
Electron Hole ◽  
Induced Changes ◽  
Special Case ◽  
Hole Recombination ◽  
Tunable Emission

Defect induced tunable emission in MgO is investigated using photoluminescence and DFT calculations.

Friedel'S law breakdown and interpretation of stacking fault images in tetrahedral semiconductors

1987 ◽  
Vol 45 ◽  
pp. 318-319
Author(s):  
Rob. W. Glaisher ◽  
A.E.C. Spargo
Keyword(s):  
Relative Phase ◽  
Point Group ◽  
Binary Compound ◽  
Stacking Fault ◽  
Fold Axis ◽  
Atom Pair ◽  
Tetrahedral Semiconductors ◽  
Group Symmetries ◽  
Thin Crystal ◽  
Phase Differences

Images of <11> oriented crystals with diamond structure (i.e. C,Si,Ge) are dominated by white spot contrast which, depending on thickness and defocus, can correspond to either atom-pair columns or tunnel sites. Olsen and Spence have demonstrated a method for identifying the correspondence which involves the assumed structure of a stacking fault and the preservation of point-group symmetries by correctly aligned and stigmated images. For an intrinsic stacking fault, a two-fold axis lies on a row of atoms (not tunnels) and the contrast (black/white) of the atoms is that of the {111} fringe containing the two-fold axis. The breakdown of Friedel's law renders this technique unsuitable for the related, but non-centrosymmetric binary compound sphalerite materials (e.g. GaAs, InP, CdTe). Under dynamical scattering conditions, Bijvoet related reflections (e.g. (111)/(111)) rapidly acquire relative phase differences deviating markedly from thin-crystal (kinematic) values, which alter the apparent location of the symmetry elements needed to identify the defect.

The Nature of Oxide Surfaces: Topographic and Electronic Structure

1993 ◽  
Vol 51 ◽  
pp. 966-967
Author(s):  
Dawn A. Bonnell ◽  
Yong Liang
Keyword(s):  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Recent Progress ◽  
Spatial Localization ◽  
Level Of Detail ◽  
Scanning Tunneling ◽  
Oxide Surfaces ◽  
Tunneling Microscopy ◽  
Considerable Effort ◽  
Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

Advanced Electronic Structures

1992 ◽  
Author(s):  
Mark van Schilfgaarde
Keyword(s):  
Electronic Structures

On the Structure of Lead(II) Complexes in Aqueous Solutions. I. Trinuclear Clusters

1995 ◽  
Vol 60 (4) ◽  
pp. 527-536 ◽  
Author(s):  
Martin Breza ◽  
Alena Manová
Keyword(s):  
Quantum Chemistry ◽  
Aqueous Solutions ◽  
Electronic Structures ◽  
Mndo Method ◽  
Model Systems ◽  
Trinuclear Clusters ◽  
The Stability ◽  
Semiempirical Mndo

Using semiempirical MNDO method of quantum chemistry the optimal geometries and corresponding electronic structures of [Pb3(OH)n]6-n model systems as well as of their hydrated [Pb3(OH)n(H2O)8-n]6-n analogues (n = 4, 5) are investigated. The most stable trinuclear lead(II) complexes present in aqueous solutions correspond to cyclo-(μ3-OH)(μ2-OH)3Pb32+, Pb(μ-OH)2Pb(μ-OH)2Pb2+, cyclo-(μ3-OH)2(μ2-OH)3Pb3+, Pb(OH)(μ-OH)2Pb(μ-OH)Pb(OH)+ and Pb(OH)(μ-OH)2Pb(μ-OH)2Pb+ systems. The key role of OH bridges (by vanishing direct Pb-Pb bonds) on the stability of individual isomers is discussed.

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