scholarly journals Structural and dynamical properties of water adsorption on PtO2(001)

RSC Advances ◽  
2018 ◽  
Vol 8 (27) ◽  
pp. 15078-15086 ◽  
Author(s):  
Yong Yang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Water Adsorption ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Dynamical Properties

The structural, dynamical and electronic properties of water molecules on the β-PtO2(001) surface has been studied using first-principles calculations.

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
Sign in / Sign up

Export Citation Format

Share Document