scholarly journals First principles calculations of the interface properties of a-Al2O3/MoS2 and effects of biaxial strain

2017 ◽  
Vol 121 (20) ◽  
pp. 205305 ◽  
Author(s):  
Li-Bin Shi ◽  
Ming-Biao Li ◽  
Xiao-Ming Xiu ◽  
Xu-Yang Liu ◽  
Kai-Cheng Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Interface Properties ◽  
First Principles Calculations ◽  
Biaxial Strain

First principles calculations of La2O3/GaAs interface properties under biaxial strain and hydrostatic pressure

2017 ◽  
Vol 510 ◽  
pp. 13-21 ◽  
Author(s):  
Li-Bin Shi ◽  
Ming-Biao Li ◽  
Xiao-Ming Xiu ◽  
Xu-Yang Liu ◽  
Kai-Cheng Zhang ◽  
...  
Keyword(s):  
Hydrostatic Pressure ◽  
First Principles ◽  
Interface Properties ◽  
First Principles Calculations ◽  
Biaxial Strain

Effect of biaxial strain on SnO2 bandgap: First-principles calculations

2016 ◽  
Author(s):  
Zineb Kerrami ◽  
Anass Sibari ◽  
Marwan Lakhal ◽  
Abdelilah Benyoussef ◽  
Mohammed Benaissa ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Biaxial Strain

First-Principle Study of Effect of Strain on the Band Structure of Germanane Monolayer

2018 ◽  
Vol 787 ◽  
pp. 25-30
Author(s):  
Lei Liu ◽  
Yan Ju Ji ◽  
Yi Fan Liu
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Significant Implication ◽  
First Principle ◽  
First Principles Calculations ◽  
Biaxial Strain ◽  
Functional Theory

The effect of strain on the band structure of the GeH monolayer has been investigated by first-principles calculations based on density functional theory. The results show that the change of the band gap under the zigzag strain, the armchair strain and the biaxial strain is nonlinear. The effect of the biaxial strain on the band gap is the most obvious. In addition, the changes of energy under the three kinds of strain are asymmetric and the biaxial strain make the energy change the most. This work has significant implication of strain to tune optical catalytic properties of GeH monolayer.

scholarly journals Interface properties of Ti3SiC2/Al2O3 ceramics: Combined experiments and first-principles calculations

2020 ◽  
Author(s):  
Jun Ji ◽  
Liu Zhang ◽  
Jinman Yu ◽  
William E. Lee ◽  
Simon C. Middleburgh ◽  
...  
Keyword(s):  
First Principles ◽  
Interface Properties ◽  
First Principles Calculations
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