Electromagnetic Band Structure Computation of Metamaterial/Air Composition from First Principle for Optical Filter Application

2017 ◽  
pp. 341-347 ◽  
Author(s):  
Bhaswati Das ◽  
Arpan Deyasi
Keyword(s):  
Band Structure ◽  
Optical Filter ◽  
First Principle

A first principle study of band structure of III-nitride compounds

2005 ◽  
Vol 370 (1-4) ◽  
pp. 52-60 ◽  
Author(s):  
Rashid Ahmed ◽  
H. Akbarzadeh ◽  
Fazal-e-Aleem
Keyword(s):  
Band Structure ◽  
First Principle

The Band Structure and Electronic Density of States of Thermoelectric Co-Doped Magnesium Silicide

2011 ◽  
Vol 687 ◽  
pp. 194-198 ◽  
Author(s):  
Chun Lin Fu ◽  
Huan Liao ◽  
Wei Cai ◽  
Chao Yang Zhang
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Magnesium Silicide ◽  
First Principle ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Electrical Conductivity Increase ◽  
Level Increase ◽  
Conductivity Increase ◽  
Co Doped

Magnesium silicide (Mg2Si) has been identified a promising advanced thermoelectric material in temperature range from 300 to 700K. In order to understand thermoelectric properties of Co-doped magnesium silicide, the band structure and electronic density of states have been calculated using a first-principle pseudopotential method. It is shown that the band gap gradually decreases, at the same time degeneracy of the band and the density of states at the fermi level increase as the content of cobalt increases. It was properly predicted that the Seebeck coefficient and electrical conductivity increase, and thermal conductivity decreases as the content of cobalt increases.

Calculation of the band structure parameter in silicon nanowires using first principle analytical method

2017 ◽  
Author(s):  
Mohamed Jamal Bin Amanullah ◽  
Tijjani Adam ◽  
Th S. Dhahi ◽  
Mohammed Mohammed ◽  
U. Hashim ◽  
...  
Keyword(s):  
Band Structure ◽  
Silicon Nanowires ◽  
Analytical Method ◽  
First Principle ◽  
Structure Parameter ◽  
Band Structure Parameter

First-Principle Study of Effect of Strain on the Band Structure of Germanane Monolayer

2018 ◽  
Vol 787 ◽  
pp. 25-30
Author(s):  
Lei Liu ◽  
Yan Ju Ji ◽  
Yi Fan Liu
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Significant Implication ◽  
First Principle ◽  
First Principles Calculations ◽  
Biaxial Strain ◽  
Functional Theory

The effect of strain on the band structure of the GeH monolayer has been investigated by first-principles calculations based on density functional theory. The results show that the change of the band gap under the zigzag strain, the armchair strain and the biaxial strain is nonlinear. The effect of the biaxial strain on the band gap is the most obvious. In addition, the changes of energy under the three kinds of strain are asymmetric and the biaxial strain make the energy change the most. This work has significant implication of strain to tune optical catalytic properties of GeH monolayer.

The Band Structure Analysis of the Hybrid Compound (C4H9NH3)2Gel4

2006 ◽  
Vol 111 ◽  
pp. 51-54
Author(s):  
Y.D. Dai ◽  
M.J. Hu ◽  
L.L. Guo ◽  
M.H. Cao ◽  
H.X. Liu
Keyword(s):  
Band Structure ◽  
Structure Analysis ◽  
First Principle ◽  
Primitive Cell ◽  
Hybrid Compound ◽  
Inorganic Hybrid ◽  
Hybrid Compounds ◽  
Compound C ◽  
The Difference ◽  
Set Up

The organic-inorganic hybrid compounds have attracted much attention for their interesting structures and various properties. In present work, we concentrated on the band structures of the hybrid compound (C4H9NH3)2GeI4 and tried to find out the relations between the geometry structure and the properties. The hybrid’s primitive cell was large and including too many atoms, so it was difficult to have a direct and clear analysis on the band structure. The hybrids’ DOS and PDOS were analyzed instead, as it was another effective way to analyze the band structure of the hybrid especially when the band structure was complicated. The model of (C4H9NH3)2GeI4 was set up, and the program based on the first principle had been employed to calculate its band structure. The difference of iodine’s PDOS caused by structure was also discussed.

scholarly journals TIGHT-BINDING PARAMETERS FOR GRAPHENE

2011 ◽  
Vol 25 (03) ◽  
pp. 163-173 ◽  
Author(s):  
RUPALI KUNDU
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Nearest Neighbor ◽  
Tight Binding ◽  
Nearest Neighbors ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
First Principle ◽  
Binding Parameters ◽  
Band Dispersion

In this article, we have reproduced the tight-binding π band dispersion of graphene including up to third nearest-neighbors and also calculated the density of states of π band within the same model. The aim was to find out a set of parameters descending in order as distance towards third nearest-neighbor increases compared to that of first and second nearest-neighbors with respect to an atom at the origin. Here we have discussed two such sets of parameters by comparing the results with first principle band structure calculation.1

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