Structural, Elastic and Electronic Properties of Atomically Thin Pyridyne: Theoretical Predictions

2021 ◽  
Author(s):  
Chuan Liu ◽  
Shuaishuai Wang ◽  
Xuchun Wang ◽  
Xiangju Ye ◽  
Zirong Li ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Carbon Material ◽  
First Principles Calculations ◽  
Theoretical Predictions

In this paper, we propose a new acetylenic carbon material called pyridyne, which is composed of acetylenic linkages and pyridine rings. From first-principles calculations, we investigate the structural, elastic and...

scholarly journals Theoretical predictions for low-temperature phases, softening of phonons and elastic stiffnesses, and electronic properties of sodium peroxide under high pressure

RSC Advances ◽  
2019 ◽  
Vol 9 (53) ◽  
pp. 30964-30975 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Prutthipong Tsuppayakorn-aek ◽  
Teerachote Pakornchote ◽  
Annop Ektarawong ◽  
Udomsilp Pinsook ◽  
...  
Keyword(s):  
High Pressure ◽  
Low Temperature ◽  
Electronic Properties ◽  
First Principles ◽  
Harmonic Approximation ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Sodium Peroxide ◽  
Theoretical Predictions ◽  
Pressure Phase

High-pressure phase stabilities up to 600 K and the related properties of Na2O2 under pressures up to 300 GPa were investigated using first-principles calculations and the quasi-harmonic approximation.

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

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.

First-principles calculations of Co 7 W 6 doped with Re: Site occupancy and electronic properties

2017 ◽  
Vol 13 ◽  
pp. 36-40 ◽  
Author(s):  
Pan Li ◽  
Jianxin Zhang ◽  
Youjian Zhang ◽  
Wenyang Zhang ◽  
Huixin Jin
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Site Occupancy ◽  
First Principles Calculations
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