scholarly journals Teaching Practice of Charge Density Difference in Electronic Structure Analysis

Daxue Huaxue ◽  
2021 ◽  
Vol 0 (0) ◽  
pp. 2107125-0
Author(s):  
Jiafei Zhang ◽  
Ge Bai ◽  
Yuxing Xu ◽  
Wenqing Wu ◽  
Ya Liu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Structure Analysis ◽  
Teaching Practice ◽  
Density Difference ◽  
Charge Density Difference

scholarly journals Enhanced thermoelectric performance in Sb–Br codoped Bi2Se3 with complex electronic structure and chemical bond softening

RSC Advances ◽  
2022 ◽  
Vol 12 (3) ◽  
pp. 1653-1662
Author(s):  
Ju Zhang ◽  
Shiqi Zhong ◽  
San-Huang Ke
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Chemical Bond ◽  
Density Difference ◽  
Thermoelectric Performance ◽  
Charge Density Difference ◽  
Bond Softening

A detailed description of the charge density difference of BiSb(Se0.92Br0.08)3.

Distribution of charge and matter in nuclei: Charge density difference ofPb206andTl205

1985 ◽  
Vol 32 (6) ◽  
pp. 2173-2175 ◽  
Author(s):  
L. S. Celenza ◽  
A. Harindranath ◽  
C. M. Shakin
Keyword(s):  
Charge Density ◽  
Density Difference ◽  
Charge Density Difference

Electronic properties and lattice configurations of Au/CH3NH3PbI3 interface

2017 ◽  
Vol 31 (18) ◽  
pp. 1750199 ◽  
Author(s):  
F. J. Si ◽  
W. Hu ◽  
F. L. Tang ◽  
Y. W. Cheng ◽  
H. T. Xue
Keyword(s):  
Binding Energy ◽  
Charge Density ◽  
Density Of States ◽  
First Principles ◽  
Lattice Mismatch ◽  
Lattice Structure ◽  
Electronic States ◽  
Density Difference ◽  
First Principles Calculations ◽  
Charge Density Difference

The lattice structure, interface binding energy, density of states, charge density difference and Bader charges of Au (100)/CH3NH3PbI3 (MAPbI3) (100) interface were studied with the first-principles calculations. The lattice mismatch of the Au (100)/MAPbI3 (100) interface is 3.48%. The interface binding energy is −0.124 J/m2. There is a small amount of electronic states nearby the interface through analyzing the density of states of the interface. In addition, the atom orbital has hybridizations nearby the interface. Through analyzing charge density difference and Bader charges, it is found that there is obvious charge transfer at the interface.

scholarly journals Adsorption Behaviors of Cobalt on the Graphite and SiC Surface: A First-Principles Study

2017 ◽  
Vol 2017 ◽  
pp. 1-8
Author(s):  
Wenyi Wang ◽  
Chuan Li ◽  
Jianzhu Cao ◽  
Chao Fang
Keyword(s):  
Charge Density ◽  
Density Of States ◽  
Adsorption Energy ◽  
Energy Charge ◽  
Density Difference ◽  
Primary Circuit ◽  
Hollow Site ◽  
Operation Conditions ◽  
Charge Density Difference ◽  
Adsorption Behaviors

Graphite and silicon carbide (SiC) are important materials of fuel elements in High Temperature Reactor-Pebble-bed Modules (HTR-PM) and it is essential to analyze the source term about the radioactive products adsorbed on graphite and SiC surface in HTR-PM. In this article, the adsorption behaviors of activation product Cobalt (Co) on graphite and SiC surface have been studied with the first-principle calculation, including the adsorption energy, charge density difference, density of states, and adsorption ratios. It shows that the adsorption behaviors of Co on graphite and SiC both belong to chemisorption, with an adsorption energy 2.971 eV located at the Hollow site and 6.677 eV located at the hcp-Hollow site, respectively. Combining the charge density difference and density of states, it indicates that the interaction of Co-SiC system is stronger than Co-graphite system. Furthermore, the variation of adsorption ratios of Co on different substrate is obtained by a model of grand canonical ensemble, and it is found that when the temperature is close to 650 K and 1700 K for graphite surface and SiC surface, respectively, the Co adatom on the substrate will desorb dramatically. These results show that SiC layer in fuel element could obstruct the diffusion of Co effectively in normal and accidental operation conditions, but the graphite may become a carrier of Co radioactivity nuclide in the primary circuit of HTR-PM.

Effect of Boron and Hydrogen on the Electronic Structure of Ni3Al

1993 ◽  
Vol 319 ◽  
Author(s):  
N. Kioussis ◽  
H. Watanabe ◽  
R.G. Hemker ◽  
W. Gourdin ◽  
A. Gonis ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Interstitial Region ◽  
Ordered Intermetallic ◽  
Lmto Method ◽  
Structure Calculations

AbstractUsing first-principles electronic structure calculations based on the Linear-Muffin-Tin Orbital (LMTO) method, we have investigated the effects of interstitial boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A1. When it occupies an octahedral interstitial site entirely coordinated by six Ni atoms, we find that boron enhances the charge distribution found in the strongly-bound “pure” Ni3AI crystal: Charge is depleted at Ni and Al sites and enhanced in interstitial region. Substitution of Al atoms for two of the Ni atoms coordinating the boron, however, reduces the interstitial charge density between certain atomic planes. In contrast to boron, hydrogen appears to deplete the interstitial charge, even when fully coordinated by Ni atoms. We suggest that these results are broadly consistent with the notion of boron as a cohesion enhancer and hydrogen as an embrittler.

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