scholarly journals Calibrating the Extended Hückel Method to Quantitatively Screen the Electronic Properties of Materials

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Linda P. Grabill ◽  
Robert F. Berger
Keyword(s):  
Electronic Properties ◽  
Extended Hückel ◽  
Extended Hückel Method ◽  
Hückel Method ◽  
Properties Of Materials

Electronic properties of Co and Ni silicides: a theoretical approach using extended Huckel method

2004 ◽  
Vol 241 (13) ◽  
pp. 2905-2913 ◽  
Author(s):  
D. H. Galvan ◽  
A. Posada Amarillas ◽  
J. C. Samaniego Reyna ◽  
M. García-Méndez ◽  
M. H. Farías
Keyword(s):  
Electronic Properties ◽  
Theoretical Approach ◽  
Extended Hückel ◽  
Extended Hückel Method ◽  
Hückel Method ◽  
Ni Silicides

Electronic Structure of LaBO3(B=Mn,Fe,Co,Ni,Cu) Perovskites and La2NiO4

1992 ◽  
Vol 291 ◽  
Author(s):  
P. De La Mora ◽  
C. De Teresa ◽  
L. Vicente
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Electronic Properties ◽  
Tight Binding ◽  
Extended Hückel ◽  
Extended Hückel Method ◽  
Hückel Method ◽  
Oxygen Bond

ABSTRACTThe electronic structure ofLaBO3 perovskites and La2NiO4 perovskite- like materials (where B = Mn,Fe,Co,Ni,Cu) have been studied inside a tight binding scheme using the extended Hückel Method. An analysis of the metal- oxygen bond is presented as well as the electronic structure in order to establish a correlation between electronic properties and catalytic activity (oxidation) of these compounds.

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