First-principles calculation of band offsets, optical bowings, and defects in CdS, CdSe, CdTe, and their alloys

2000 ◽  
Vol 87 (3) ◽  
pp. 1304-1311 ◽  
Author(s):  
Su-Huai Wei ◽  
S. B. Zhang ◽  
Alex Zunger
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Band Offsets

First-principles calculation of the 6.1 Å family bowing parameters and band offsets

2009 ◽  
Vol 105 (4) ◽  
pp. 043101 ◽  
Author(s):  
Fei Wang ◽  
Yu Jia ◽  
Shun-Fang Li ◽  
Qiang Sun
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Band Offsets

scholarly journals Offsets and Polarization at Strained AlN/GaN Polar Interfaces

1996 ◽  
Vol 449 ◽  
Author(s):  
Fabio Bernardini ◽  
Vincenzo Fiorentini ◽  
David Vanderbilt
Keyword(s):  
Valence Band ◽  
Geometric Structure ◽  
First Principles ◽  
Lattice Mismatch ◽  
First Principles Calculation ◽  
Band Offsets ◽  
Piezoelectric Fields ◽  
Formation Energies

ABSTRACTThe strain induced by lattice mismatch at the interface is responsible for the different value of the band discontinuities observed recently for the AlN/GaN (AlN on GaN) and the GaN/AlN (GaN on AlN) polar (0001) interface. We present a first-principles calculation of valence band offsets, interface dipoles, strain-induced piezoelectric fields, relaxed geometric structure, and formation energies. Our results confirm the existence of a large forward-backward asymmetry for this interface.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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