Study of C K-Edge High Energy Resolution Energy-Loss Near-Edge Structures of Copper Phthalocyanine and Its Chlorinated Molecular Crystals by First-Principles Band Structure Calculations

2020 ◽  
Vol 124 (9) ◽  
pp. 1735-1743
Author(s):  
Atsushi Yamaguchi ◽  
Takashi Nemoto ◽  
Hiroki Kurata
Keyword(s):  
Band Structure ◽  
Energy Loss ◽  
Energy Resolution ◽  
First Principles ◽  
Copper Phthalocyanine ◽  
Molecular Crystals ◽  
High Energy ◽  
High Energy Resolution ◽  
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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