Structural stability, phase transition, and mechanical and electronic properties of transition metal nitrides MN (M=Tc, Re, Os, and Ir): First-principles calculations

2012 ◽  
Vol 56 ◽  
pp. 116-121 ◽  
Author(s):  
Yachun Wang ◽  
Tiankai Yao ◽  
Hui Li ◽  
Jie Lian ◽  
Jihui Li ◽  
...  
Keyword(s):  
Phase Transition ◽  
Transition Metal ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Metal Nitrides ◽  
First Principles Calculations ◽  
Transition Metal Nitrides

Magnetism in 3d transition metal doped SnO

2016 ◽  
Vol 4 (38) ◽  
pp. 8947-8952 ◽  
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Metal Doped

Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

2018 ◽  
Vol 20 (14) ◽  
pp. 9488-9497 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Komsilp Kotmool ◽  
Udomsilp Pinsook ◽  
Suttichai Assabumrungrat ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Structural Distortion ◽  
First Principles Calculations ◽  
Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

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