scholarly journals Formation energy, mechanical and electronic properties of buckled heptazine (C6N8) sheet: First-principles calculations

2021 ◽  
pp. e00619
Author(s):  
Yusuf Zuntu Abdullahi
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations

First-principles study of the vacancy and layer defects in Ti3SiC2

2020 ◽  
Vol 34 (20) ◽  
pp. 2050198
Author(s):  
Jian-Rong Zhang ◽  
Wei-Ming Liu ◽  
Li-Dong Ma ◽  
Qion Yang ◽  
Yan-Wei Chen ◽  
...  
Keyword(s):  
High Temperature ◽  
Electronic Properties ◽  
Lattice Constant ◽  
First Principles ◽  
Formation Energy ◽  
Nuclear Materials ◽  
First Principles Calculations ◽  
Slight Effect ◽  
Suitable Candidate ◽  
Formation Energies

First-principles calculations are performed to study the effects of defect on the structure and electronic properties of Ti3SiC2. The calculations show that the formation energy of Si vacancy is minimal compared with the Ti or C vacancies in Ti3SiC2. The defects of Si layer also can be formed under high-temperature or irradiation environments. The C-layers or Ti-layers are almost impossible to form. If the Si vacancy or Si layers are formed, they prefer to be substituted by the O and H atoms to form the MXene structure, and the unit cell of Ti3SiC2 lattice constant decreases in c-direction. However, it has quite slight effect on electronic properties of Ti3SiC2. The He impurities are almost impossible to occupy the Si vacancies, because the formation energy are 50.860 eV for one layer of Si atoms substituted by the He atoms. This type of defect leads to the lattice constant of Ti3SiC2 in c-direction increasing considerably. Therefore, Ti3SiC2 is a suitable candidate for nuclear materials because of the high-formation energies of He impurities under irradiation environment.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations

Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations

2021 ◽  
Vol 379 ◽  
pp. 138157
Author(s):  
Muhammad Mamoor ◽  
Ruqian Lian ◽  
Dashuai Wang ◽  
Yaying Dou ◽  
Yizhan Wang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Ionic Diffusion ◽  
First Principles Calculations ◽  
Diffusion Kinetics ◽  
Kinetics Of

First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

2013 ◽  
Vol 68 ◽  
pp. 361-366 ◽  
Author(s):  
M. Moussa ◽  
M. Djermouni ◽  
S. Kacimi ◽  
M. Azzouz ◽  
A. Dahani ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Phase ◽  
First Principles Calculations

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

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