Influence of defects in the carbon chain on the electronic structure and the relative stability of carbyne type macromolecules

1988 ◽  
Vol 28 (4) ◽  
pp. 479-482
Author(s):  
D. A. Bochvar ◽  
I. V. Stankevich ◽  
E. G. Gal'pern ◽  
R. Sh. Bakuradze
Keyword(s):  
Electronic Structure ◽  
Relative Stability ◽  
Carbon Chain

Energetic stability, oxidation states, and electronic structure of Bi-doped NaTaO3: a first-principles hybrid functional study

2016 ◽  
Vol 18 (2) ◽  
pp. 857-865 ◽  
Author(s):  
Paul H. Joo ◽  
Maziar Behtash ◽  
Kesong Yang
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Relative Stability ◽  
Chemical Potential ◽  
Oxidation States ◽  
Functional Study ◽  
Hybrid Functional ◽  
Energetic Stability

Hybrid functional calculations (HSE) well predict the relative stability of Bi-doped NaTaO3 as a function of Na chemical potential.

Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys

2008 ◽  
Vol 78 (18) ◽  
Author(s):  
J. A. Chan ◽  
Jefferson Z. Liu ◽  
Hannes Raebiger ◽  
Stephan Lany ◽  
Alex Zunger
Keyword(s):  
Electronic Structure ◽  
Relative Stability
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