Theoretical investigation of the electronic structure and transport properties of Na1+xCo2O4

2004 ◽  
Vol 16 (36) ◽  
pp. 6493-6505 ◽  
Author(s):  
Xing Gao ◽  
John S Tse ◽  
Dennis D Klug
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Theoretical Investigation

Theoretical investigation of electronic structure and optical response in relation to the transport properties of Ga1−xInxN (x = 0, 0.25, 0.50, 0.75)

2015 ◽  
Vol 15 (5) ◽  
pp. 608-616 ◽  
Author(s):  
Fahad Ali Shah ◽  
Saleem Ayaz Khan ◽  
Suneela Arif ◽  
Sikander Azam ◽  
R. Khenata ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Theoretical Investigation ◽  
Optical Response

scholarly journals Thermoelectric properties of AMg2X2, AZn2Sb2(A = Ca, Sr, Ba; X = Sb, Bi), and Ba2ZnX2(X = Sb, Bi) Zintl compounds

2017 ◽  
Vol 5 (18) ◽  
pp. 8499-8509 ◽  
Author(s):  
Jifeng Sun ◽  
David J. Singh
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Thermoelectric Properties ◽  
Theoretical Investigation

We report a theoretical investigation of the electronic structure and transport properties of eleven Zintl compounds including nine 122 phases (AMg2X2, AZn2Sb2(A = Ca, Sr, Ba; X = Sb, Bi)) and two 212 phases (Ba2ZnX2(X = Sb, Bi)).

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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