Crystalline In–Ga–Zn–O Density of States and Energy Band Structure Calculation Using Density Function Theory

The electronic structure of ZnO is calculated by using an accurate full-potential linear plane-wave based on the density function theory and WIN2K package. The curves of energy band and density of states of ZnO are gained. The energy gap is 0.9eV that is better some of the computed results by theory approaches and smaller than the experimental value obtained by X spectra. After analyzing it is known that the coulomb repulsion between 3d state of Zn and 2p state of O is very strong leading to the increase in the energy of O2p and the energy gap become smaller.

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Energy Band Structure and Density of States of Graphene Oxide Nanoribbons: The First Principle Calculations

Chinese Journal of Luminescence ◽

10.3788/fgxb20173812.1617 ◽

2017 ◽

Vol 38 (12) ◽

pp. 1617-1621

Author(s):

王伟华 WANG Wei-hua ◽

卜祥天 BU Xiang-tian

Keyword(s):

Graphene Oxide ◽

Band Structure ◽

Density Of States ◽

Energy Band ◽

Energy Band Structure ◽

First Principle ◽

First Principle Calculations ◽

Graphene Oxide Nanoribbons

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Energy Band Structure and Density of States of Borophene Nanoribbons: The First Principle Calculations

Chinese Journal of Luminescence ◽

10.3788/fgxb20183912.1674 ◽

2018 ◽

Vol 39 (12) ◽

pp. 1674-1678

Author(s):

王伟华 WANG Wei-hua ◽

侯新蕊 HOU Xin-rui

Keyword(s):

Band Structure ◽

Density Of States ◽

Energy Band ◽

Energy Band Structure ◽

First Principle ◽

First Principle Calculations

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Energy-Band Structure and Density of States of Composite Lattice Two-Dimensional Graphene Plasmon Polariton Crystals

Laser & Optoelectronics Progress ◽

10.3788/lop54.052401 ◽

2017 ◽

Vol 54 (5) ◽

pp. 052401

Author(s):

邱平平 Qiu Pingping ◽

邱伟彬 Qiu Weibin ◽

林志立 Lin Zhili ◽

陈厚波 Chen Houbo ◽

任骏波 Ren Junbo ◽

...

Keyword(s):

Band Structure ◽

Density Of States ◽

Energy Band ◽

Energy Band Structure ◽

Two Dimensional ◽

Plasmon Polariton ◽

Composite Lattice

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TIGHT-BINDING PARAMETERS FOR GRAPHENE

Modern Physics Letters B ◽

10.1142/s0217984911025663 ◽

2011 ◽

Vol 25 (03) ◽

pp. 163-173 ◽

Cited By ~ 46

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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Extended-Hückel Energy Band Structures of Transition Metal Compounds with One-Dimensional Crystal Geometries Basic Equations and Computational Results for Bis(2 ,5-dimethyl-N ,N′-dicyanoquinonediimine) copper (I)

Zeitschrift für Naturforschung A ◽

10.1515/zna-1987-0819 ◽

1987 ◽

Vol 42 (8) ◽

pp. 875-888

Author(s):

Wolfhard Koch ◽

Friedrich Franz Seelig

Keyword(s):

Band Structure ◽

Energy Band ◽

Atomic Orbital ◽

Energy Band Structure ◽

Basis Sets ◽

Band Structure Calculation ◽

Metal Compounds ◽

One Dimensional ◽

Extended Hückel ◽

Basic Equations

Using symmetry adapted basis sets of linearly combined Bloch sums, we summarize the basic equations for one-dimensional energy band structure calculations of extended-Hückel type such as SCC (Self-Consistence of Charge) and SCCC (Self-Consistence of Charge and Configuration). In addition to the considerable computational savings achievable by this technique, its main advantage is that band indexing difficulties can be systematically excluded. Furthermore, it turns out that backtransformations into the original atomic orbital basis are unnecessary throughout. As an illustrative example, we document the energy band structure of a one-dimensional model geometry of highly conducting bis(2,5-dimethyl-N,N′-dicyanoquinonediimine)copper(I) (2,5-DM-DCNQI)2Cu. In spite of its one-electron nature, the outlined energy band structure calculation method appears to be useful to rationalize the unusual electronic properties of this “organic metal”.

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