First-principle study of the effects of biaxial strain on the photocatalytic and magnetic mechanisms of ZnO with Sm doping and point defects (VZn, Hi)

Vacuum ◽  
2021 ◽  
Vol 189 ◽  
pp. 110225
Author(s):  
Airong Yang ◽  
Qingyu Hou ◽  
Xiang Yin ◽  
Shulin Sha
Keyword(s):  
Point Defects ◽  
First Principle ◽  
Biaxial Strain

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

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.

Point defects engineering in graphene/h-BN bilayer: A first principle study

2014 ◽  
Vol 320 ◽  
pp. 502-508 ◽  
Author(s):  
Jianmei Yuan ◽  
Zhe Wei ◽  
Jianxin Zhong ◽  
Yanping Huang ◽  
Yuliang Mao
Keyword(s):  
Point Defects ◽  
First Principle

Point Defects in L10 Phase FePt Alloy: A First Principle Study

2007 ◽  
pp. 1923-1926
Author(s):  
Yang Sui ◽  
Zi Yu Chen ◽  
Xiao Lin Shu ◽  
Tian Min Wang
Keyword(s):  
Point Defects ◽  
First Principle ◽  
Fept Alloy
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