All-out band structure and band offset ab initio predictions for AlN/GaN and AlP/GaP interfaces

2013 ◽  
Vol 114 (3) ◽  
pp. 033709 ◽  
Author(s):  
O. P. Silva Filho ◽  
M. Ribeiro ◽  
R. R. Pelá ◽  
L. K. Teles ◽  
L. G. Ferreira ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Band Offset

AB INITIO CALCULATIONS OF THE MAGNETO-OPTICAL RESPONSE OF LAYERED SYSTEMS

2002 ◽  
Vol 09 (02) ◽  
pp. 1135-1142
Author(s):  
HUBERT EBERT ◽  
ALEXANDER PERLOV ◽  
TILMANN HUHNE
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Optical Conductivity ◽  
Atomic Layer ◽  
Magnetic Multilayer ◽  
Layered Systems ◽  
Layer System ◽  
Multilayer Systems

The concept of the layer-resolved optical conductivity [Formula: see text] applied by means of a conventional band structure method is introduced. It is demonstrated that it allows a detailed discussion of the magneto-optical properties of magnetic multilayer systems. In particular it is found that the layer-projected optical conductivity [Formula: see text] of an atomic layer is influenced by only very few neighboring layers. This property can be exploited within the Baukasten principle, which aims to predict the magneto-optical properties of a complex layer system from the properties calculated for a closely related but simpler one.

Ab initio structural and electronic band-structure study of MgSe

2015 ◽  
Vol 252 (4) ◽  
pp. 663-669 ◽  
Author(s):  
Hannan Elsayed ◽  
Daniel Olguín ◽  
Andrés Cantarero ◽  
Isaac Hernández-Calderón
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Band Structure ◽  
Structure Study ◽  
Electronic Band

LCAO Ab Initio Band Structure Calculations for Polymers

1990 ◽  
pp. 745-783 ◽  
Author(s):  
J. M. André ◽  
J. L. Brédas ◽  
J. Delhalle ◽  
D. J. Vanderveken ◽  
D. P. Vercauteren ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Band Structure Calculations ◽  
Structure Calculations

Electronic band-structure and optical constants of Pb2GeS4: Ab initio calculations and X-ray spectroscopy experiments

2018 ◽  
Vol 29 (18) ◽  
pp. 16088-16100 ◽  
Author(s):  
Tuan V. Vu ◽  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
L. N. Ananchenko ◽  
O. V. Parasyuk ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Optical Constants ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
X Ray
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