scholarly journals Gaussian and Fourier Transform (GFT) Method and Screened Hartree-Fock Exchange Potential for First-principles Band Structure Calculations

10.5772/15357 ◽  
2011 ◽  
Author(s):  
Tomomi Shimazaki ◽  
Yoshihiro Asai
Keyword(s):  
Fourier Transform ◽  
Band Structure ◽  
First Principles ◽  
Exchange Potential ◽  
Hartree Fock ◽  
Band Structure Calculations ◽  
Structure Calculations

Hartree-Fock polymer band-structure calculations with general atomic functions

1997 ◽  
Vol 55 (4) ◽  
pp. 2079-2088
Author(s):  
J. D. Talman ◽  
J.G. Fripiat ◽  
J. Delhalle
Keyword(s):  
Band Structure ◽  
Hartree Fock ◽  
Band Structure Calculations ◽  
Structure Calculations

Stacking Faults and 3C Quantum Wells in Hexagonal SiC Polytypes

2006 ◽  
Vol 527-529 ◽  
pp. 351-354 ◽  
Author(s):  
M.S. Miao ◽  
Walter R.L. Lambrecht
Keyword(s):  
Band Structure ◽  
Quantum Wells ◽  
First Principles ◽  
Driving Force ◽  
Stacking Faults ◽  
Band Gaps ◽  
Partial Dislocations ◽  
Band Structure Calculations ◽  
Thermodynamic Driving Force ◽  
Structure Calculations

The electronic driving force for growth of stacking faults (SF) in n-type 4H SiC under annealing and in operating devices is discussed. This involves two separate aspects: an overall thermodynamic driving force due to the capture of electrons in interface states and the barriers that need to be overcome to create dislocation kinks which advance the motion of partial dislocations and hence expansion of SF. The second problem studied in this paper is whether 3C SiC quantum wells in 4H SiC can have band gaps lower than 3C SiC. First-principles band structure calculations show that this is not the case due to the intrinsic screening of the spontaneous polarization fields.

Specific Peculiarities of the Electronic Structure of SrPb3Br8 As Evidenced from First-Principles DFT Band-Structure Calculations

2019 ◽  
Vol 48 (5) ◽  
pp. 3059-3068 ◽  
Author(s):  
O. Y. Khyzhun ◽  
V. L. Bekenev ◽  
N. M. Denysyuk ◽  
L. I. Isaenko ◽  
A. P. Yelisseyev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Band Structure Calculations ◽  
Structure Calculations
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