The dielectric and dynamical properties of zinc-blende BN, AlN and GaN from first-principle calculation

2008 ◽  
Vol 51 (8) ◽  
pp. 1037-1045 ◽  
Author(s):  
HuanYou Wang ◽  
Hui Xu ◽  
NingDan Zhang ◽  
PengHua Zhang
Keyword(s):  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Zinc Blende ◽  
Dynamical Properties

A combined study of thermodynamic and first-principle calculation for single bond energy of Cu clusters

2019 ◽  
Vol 125 (9) ◽  
pp. 094302
Author(s):  
H. Li ◽  
H. N. Du ◽  
X. W. He ◽  
Y. Y. Shen ◽  
H. X. Zhang ◽  
...  
Keyword(s):  
Bond Energy ◽  
First Principle ◽  
Single Bond ◽  
Principle Calculation ◽  
First Principle Calculation

First-Principle Calculation on Misfit Layered Cobaltite and La-Doped Series

2013 ◽  
Vol 652-654 ◽  
pp. 554-558
Author(s):  
Xin Min Min ◽  
Xuchao Wang
Keyword(s):  
Thermoelectric Property ◽  
Variation Method ◽  
First Principle ◽  
Direct Relation ◽  
Discrete Variation ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Binary Oxides ◽  
La Doped ◽  
Layered Cobaltite

The relations between electronic structure and thermoelectric property of misfit layered cobaltite of Ca3Co4O9 and La-doped series are studied from the calculation by density function and discrete variation method (DFT-DVM). The highest valence band (HVB) and the lowest conduction band (LCB) near Fermi level are only mainly from O 2p and Co 3d in Ca2CoO3 layer. Therefore, the semiconductor, or thermoelectric property of Ca3Co4O9 should be mainly from Ca2CoO3 layer, but have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have thermoelectric property, but trinary oxide compounds have quite good thermoelectric property. With the amount of La-doped increase, the gap between HVB and LCB firstly decrease, then reaches the minimum, finally increase. The gap affects the thermoelectric property. Therefore, there is a best amount of Na-doped to improve thermoelectric property, which is consistent with the experiment.

First-Principle Calculation of Al2O3(012)/SiC(310) Interface Model

2017 ◽  
Vol 896 ◽  
pp. 120-127 ◽  
Author(s):  
Ting Ting Zhou ◽  
Chuan Zhen Huang ◽  
Ming Dong Yi
Keyword(s):  
Grain Boundary ◽  
Population Analysis ◽  
First Principle ◽  
Interface Model ◽  
Electronic Density ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Multi Phase ◽  
Relationship Of ◽  
Interface Bonding Strength

First-principle calculation is carried out on Al2O3(012)/SiC(310) interface model. It can be concluded from the electronic density and population analysis that Al-C and O-Si located at grain boundary primarily contribute to the interface bonding strength and creep resistance property. The electronic charges in grain boundaries and grains are compared with each other. And the valence electrons are found to be redistributed. The relationship of all kinds of chemical bonds in grains and grain boundary of the interface model is analyzed. Also the toughening mechanism of Al2O3/SiC multi-phase ceramic tool materials is explained in nano-scale.

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