Simulation of electronic density of states and optical properties of PbB4O7by first-principles DFT method

2009 ◽  
Vol 246 (2) ◽  
pp. 437-443 ◽  
Author(s):  
Hui Wang ◽  
Yufang Wang ◽  
Xuewei Cao ◽  
Lei Zhang ◽  
Min Feng ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Of States ◽  
First Principles ◽  
Dft Method ◽  
Electronic Density ◽  
Electronic Density Of States

The Study of Electronic Density of States and Optical Properties of ZnO Nanotube by First-Principles

2015 ◽  
Vol 713-715 ◽  
pp. 2966-2969
Author(s):  
Yue Fan ◽  
Shao Chang Chen
Keyword(s):  
Optical Properties ◽  
Fermi Level ◽  
Density Of States ◽  
First Principles ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Zno Nanotube ◽  
Narrow Energy Range ◽  
Wide Energy ◽  
Better Than

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.

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

2003 ◽  
Vol 805 ◽  
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.

scholarly journals Accelerated mapping of electronic density of states patterns of metallic nanoparticles via machine-learning

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Kihoon Bang ◽  
Byung Chul Yeo ◽  
Donghun Kim ◽  
Sang Soo Han ◽  
Hyuck Mo Lee
Keyword(s):  
Machine Learning ◽  
Density Of States ◽  
Electronic Structures ◽  
Metallic Nanoparticles ◽  
Density Functional ◽  
Dft Method ◽  
Electronic Density ◽  
X Ray ◽  
Electronic Density Of States ◽  
Atomic Structures

AbstractWithin first-principles density functional theory (DFT) frameworks, it is challenging to predict the electronic structures of nanoparticles (NPs) accurately but fast. Herein, a machine-learning architecture is proposed to rapidly but reasonably predict electronic density of states (DOS) patterns of metallic NPs via a combination of principal component analysis (PCA) and the crystal graph convolutional neural network (CGCNN). With the PCA, a mathematically high-dimensional DOS image can be converted to a low-dimensional vector. The CGCNN plays a key role in reflecting the effects of local atomic structures on the DOS patterns of NPs with only a few of material features that are easily extracted from a periodic table. The PCA-CGCNN model is applicable for all pure and bimetallic NPs, in which a handful DOS training sets that are easily obtained with the typical DFT method are considered. The PCA-CGCNN model predicts the R2 value to be 0.85 or higher for Au pure NPs and 0.77 or higher for Au@Pt core@shell bimetallic NPs, respectively, in which the values are for the test sets. Although the PCA-CGCNN method showed a small loss of accuracy when compared with DFT calculations, the prediction time takes just ~ 160 s irrespective of the NP size in contrast to DFT method, for example, 13,000 times faster than the DFT method for Pt147. Our approach not only can be immediately applied to predict electronic structures of actual nanometer scaled NPs to be experimentally synthesized, but also be used to explore correlations between atomic structures and other spectrum image data of the materials (e.g., X-ray diffraction, X-ray photoelectron spectroscopy, and Raman spectroscopy).

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

2018 ◽  
Vol 32 (07) ◽  
pp. 1850107 ◽  
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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