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

scholarly journals Phase stability, elastic and electronic properties of Hf–Rh intermetallic compounds from first-principles calculations

RSC Advances ◽  
2017 ◽  
Vol 7 (33) ◽  
pp. 20241-20251 ◽  
Author(s):  
Mingliang Wang ◽  
Cunjuan Xia ◽  
Yi Wu ◽  
Dong Chen ◽  
Zhe Chen ◽  
...  
Keyword(s):  
Bulk Modulus ◽  
Linear Relationship ◽  
Electronic Properties ◽  
Intermetallic Compounds ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Atomic Concentration

The calculated bulk modulus has a linear relationship with the atomic concentration of Rh in the binary Hf–Rh compounds.

Phase stability, mechanical and electronic properties of Hf-Te alloys from first-principles calculations

2019 ◽  
Vol 60 ◽  
pp. 122-132 ◽  
Author(s):  
Cheng-Lu Jiang ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu
Keyword(s):  
Electronic Properties ◽  
Phase Stability ◽  
First Principles ◽  
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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