First-principles calculations of structural, elastic and electronic properties of second phases and solid solutions in Ti–Al–V alloys

2020 ◽  
Vol 591 ◽  
pp. 412241
Author(s):  
Yangjie Wan ◽  
Ying Zeng ◽  
Xiaoying Qian ◽  
Qiurong Yang ◽  
Kexin Sun ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations ◽  
Second Phases

First-principles calculations of electrical properties, structure, and phase transition of K1−xNaxNbO3 solid solutions

2017 ◽  
Vol 19 (40) ◽  
pp. 27368-27373 ◽  
Author(s):  
Dong Yang ◽  
Qizhen Chai ◽  
Lingling Wei ◽  
Xiaolian Chao ◽  
Zupei Yang
Keyword(s):  
Phase Transition ◽  
Electrical Properties ◽  
Total Energy ◽  
Electronic Properties ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations

The structure, total energy and orthorhombic as well as tetragonal electronic properties of K1−xNaxNbO3 (KNN) as a function of Na concentration were studied with first principles calculations.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic 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.

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