First-principles calculation of the elastic constants, the electronic density of states and the ductility mechanism of the intermetallic compounds: YAg, YCu and YRh

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.

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Electronic density of states and optical spectra of zigzag SiC nanoribbons from first principles

Computational Condensed Matter ◽

10.1016/j.cocom.2021.e00579 ◽

2021 ◽

pp. e00579

Author(s):

Mohammad Reza Ghanbari Dazmiri ◽

Hojat Allah Badehian

Keyword(s):

Density Of States ◽

First Principles ◽

Optical Spectra ◽

Electronic Density ◽

Electronic Density Of States

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

MRS Proceedings ◽

10.1557/proc-805-ll4.2 ◽

2003 ◽

Vol 805 ◽

Cited By ~ 1

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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Effect of point defects on the electronic density of states of ScN studied by first-principles calculations and implications for thermoelectric properties

Physical Review B ◽

10.1103/physrevb.86.195140 ◽

2012 ◽

Vol 86 (19) ◽

Cited By ~ 51

Author(s):

Sit Kerdsongpanya ◽

Björn Alling ◽

Per Eklund

Keyword(s):

Thermoelectric Properties ◽

Density Of States ◽

Point Defects ◽

First Principles ◽

First Principles Calculations ◽

Electronic Density ◽

Electronic Density Of States

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The structural, electronic and optical properties of Au–ZnO interface structure from the first-principles calculation

Modern Physics Letters B ◽

10.1142/s0217984918501075 ◽

2018 ◽

Vol 32 (07) ◽

pp. 1850107 ◽

Cited By ~ 2

Author(s):

Jin-Rong Huo ◽

Lu Li ◽

Hai-Xia Cheng ◽

Xiao-Xu Wang ◽

Guo-Hua Zhang ◽

...

Keyword(s):

Optical Properties ◽

Density Of States ◽

First Principles ◽

Density Functional ◽

Interface Structure ◽

First Principles Calculation ◽

Total Density ◽

Electronic Density ◽

Electronic And Optical Properties ◽

Interface Structures

The interface structure, electronic and optical properties of Au–ZnO are studied using the first-principles calculation based on density functional theory (DFT). Given the interfacial distance, bonding configurations and terminated surface, we built the optimal interface structure and calculated the electronic and optical properties of the interface. The total density of states, partial electronic density of states, electric charge density and atomic populations (Mulliken) are also displayed. The results show that the electrons converge at O atoms at the interface, leading to a stronger binding of interfaces and thereby affecting the optical properties of interface structures. In addition, we present the binding energies of different interface structures. When the interface structure of Au–ZnO gets changed, furthermore, varying optical properties are exhibited.

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