Electronic structure calculations of perovskite-type oxides using the self-consistent-charge extended Hückel tight-binding method

1998 ◽  
Vol 210 (1) ◽  
pp. 13-29 ◽  
Author(s):  
Michihide Kitamura ◽  
Hayden Chen
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
The Self ◽  
Extended Hückel ◽  
Self Consistent ◽  
Tight Binding Method ◽  
Perovskite Type ◽  
Structure Calculations

Tight-Binding Calculations of Complex Defects in Semiconductors: Comparison with AB Initio Results

1997 ◽  
Vol 491 ◽  
Author(s):  
M. Kohyama ◽  
N. Arai ◽  
S. Takeda
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Tight Binding ◽  
The Self ◽  
Planar Defects ◽  
Self Consistent ◽  
Tight Binding Method ◽  
Tilt Boundaries ◽  
Defects In Semiconductors

ABSTRACTComplex defects in Si and SiC such as coincidence tilt boundaries, planar defects and self-interstitial clusters were dealt with by using the transferable tight-binding method for Si and the self-consistent tight-binding method for SiC. These results have been compared with ab initio calculations of similar configurations. Essential features of the tight-binding results have been supported by the ab initio results. Especially, the agreement on stable atomic configurations is good, although there exits a tendency that energy increases are somewhat overestimated by the tight-binding methods. Serious faults have been found for the electronic structure by the tight-binding method for SiC.

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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