The Inverse Band Structure Approach: Find the Atomic Configuration that has Desired Electronic Properties

2005 ◽  
Author(s):  
Alex Zunger
Keyword(s):  
Band Structure ◽  
Electronic Properties ◽  
Atomic Configuration ◽  
Structure Approach

Band structure and electronic properties of InP

1975 ◽  
Vol 25 (2) ◽  
pp. 174-183 ◽  
Author(s):  
H. Neumann ◽  
E. Hess ◽  
I. Topol
Keyword(s):  
Band Structure ◽  
Electronic Properties

Insights into the electronic properties of InGaAsN: the effect of nitrogen from band structure to devices

2002 ◽  
Vol 17 (8) ◽  
pp. 843-850 ◽  
Author(s):  
Steven R Kurtz ◽  
Normand A Modine ◽  
Eric D Jones ◽  
Andrew A Allerman ◽  
John F Klem
Keyword(s):  
Band Structure ◽  
Electronic Properties

CHANGES INDUCED IN THE SURFACE ELECTRONIC STRUCTURE OF Be(0001) AFTER Si ADSORPTION

2002 ◽  
Vol 09 (02) ◽  
pp. 687-691
Author(s):  
L. I. JOHANSSON ◽  
C. VIROJANADARA ◽  
T. BALASUBRAMANIAN
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Surface State ◽  
Core Level ◽  
Clean Surface ◽  
Core Level Spectrum ◽  
Surface Band ◽  
Surface Electronic Structure

A study of effects induced in the Be 1s core level spectrum and in the surface band structure after Si adsorption on Be(0001) is reported. The changes in the Be 1s spectrum are quite dramatic. The number of resolvable surface components and the magnitude of the shifts do decrease and the relative intensities of the shifted components are drastically different compared to the clean surface. The surface band structure is also strongly affected after Si adsorption and annealing. At [Formula: see text] the surface state is found to move down from 2.8 to 4.1 eV. The band also splits at around 0.5 Å-1 along both the [Formula: see text] and [Formula: see text] directions. At [Formula: see text] and beyond [Formula: see text] only one surface state is observed in the band gap instead of the two for the clean surface. Our findings indicate that a fairly small amount of Si in the outer atomic layers strongly modifies the electronic properties of these layers.

scholarly journals Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

2021 ◽  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Energy Band Structure ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

Electronic properties and band structure of IrSe2

1991 ◽  
Vol 50 (1-4) ◽  
pp. 500-504 ◽  
Author(s):  
M. Morsli ◽  
A. Bonnet ◽  
Y. Tregouet ◽  
A. Conan ◽  
S. Jobic ◽  
...  
Keyword(s):  
Band Structure ◽  
Electronic Properties

Relativistic Band Structure and Electronic Properties of SnTe, GeTe, and PbTe

1970 ◽  
Vol 2 (4) ◽  
pp. 1216-1216 ◽  
Author(s):  
Y. W. Tung ◽  
M. L. Cohen
Keyword(s):  
Band Structure ◽  
Electronic Properties

Review on modified N–TiO2 for green energy applications under UV/visible light: selected results and reaction mechanisms

RSC Advances ◽  
2014 ◽  
Vol 4 (54) ◽  
pp. 28265-28299 ◽  
Author(s):  
L. Gomathi Devi ◽  
R. Kavitha
Keyword(s):  
Band Structure ◽  
Visible Light ◽  
Electronic Properties ◽  
Reaction Mechanisms ◽  
Green Energy ◽  
Energy Applications ◽  
Structure Morphology ◽  
Optical And Electronic Properties ◽  
Activity Band ◽  
Uv Visible

Modifications of the activity, band structure, morphology, optical and electronic properties of N–TiO2 for energy and environmental applications.

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