Electronic structure calculations forPrOs4Sb12filled skutterudite. A theoretical approach using extended Huckel tight-binding method

2004 ◽  
Vol 70 (4) ◽  
Author(s):  
Donald H. Galvan ◽  
Cuauhtémoc Samaniego
Keyword(s):  
Electronic Structure ◽  
Theoretical Approach ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
Extended Hückel ◽  
Tight Binding Method ◽  
Structure Calculations

ELECTRONIC STRUCTURE CALCULATIONS ON MoTe2 WITH ROTATED PLANES

2005 ◽  
Vol 19 (26) ◽  
pp. 3933-3943
Author(s):  
A. TLAHUICE ◽  
E. FLORES ◽  
D. H. GALVÁN
Keyword(s):  
Electronic Structure ◽  
Diffraction Pattern ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
Experimental Measurements ◽  
Metallic Behavior ◽  
Tight Binding Method ◽  
Total Energies ◽  
Structure Calculations ◽  
Good Agreement

Electronic structure calculations have been carried out using Extended Hückel tight-binding method for 2 H — MoTe 2 for the cases both unrotated and with rotated planes. It has been found that relative rotations of the tellurium layers ranging from 5 to 16 degrees have the same total energies and total energies/atom as the unrotated structure. Moreover, an increased in metallic behavior has been observed, as long as the degrees of rotated planes are increased. Finally, good agreement has been found among previous experimental measurements in the diffraction pattern of irradiated MoTe 2 and our calculated 5, 6 and 7 degrees of rotations.

Electronic structure calculations for rhenium carbonitride: an extended Hückel tight-binding study

2018 ◽  
Vol 93 (11) ◽  
pp. 115801
Author(s):  
Etienne I Palos ◽  
José I Paez ◽  
Armando Reyes-Serrato ◽  
Donald H Galván
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
Binding Study ◽  
Extended Hückel ◽  
Structure Calculations
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