ab-initio tight-binding theory for the electronic structure

1990 ◽  
Vol 117-118 ◽  
pp. 297-299
Author(s):  
F. Liu ◽  
S.N. Khanna ◽  
P. Jena
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Tight Binding ◽  
Binding Theory

Electronic structure of strained layer superlattices from tight binding theory

1988 ◽  
Vol 4 (4-5) ◽  
pp. 511-513 ◽  
Author(s):  
H. Rücker ◽  
F. Bechstedt ◽  
R. Enderlein ◽  
D. Hennig ◽  
S. Wilke
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Binding Theory ◽  
Strained Layer ◽  
Strained Layer Superlattices

Tight Binding Modelling of Energy Band Structure in Nitride Heterostructures

2008 ◽  
Vol 8 (2) ◽  
pp. 540-548 ◽  
Author(s):  
Özden Akıncı ◽  
H. Hakan Gürel ◽  
Hilmi Ünlü
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Nearest Neighbor ◽  
Good Description ◽  
Energy Levels ◽  
Tight Binding ◽  
Binding Theory ◽  
Orbit Splitting ◽  
Atomic Energy Levels

We studied the electronic structure of group III–V nitride ternary/binary heterostructures by using a semi-empirical sp3s* tight binding theory, parametrized to provide accurate description of both valence and conductions bands. It is shown that the sp3s* basis, along with the second nearest neighbor (2NN) interactions, spin-orbit splitting of cation and anion atoms, and nonlinear composition variations of atomic energy levels and bond length of ternary, is sufficient to describe the electronic structure of III–V ternary/binary nitride heterostructures. Comparison with experiment shows that tight binding theory provides good description of band structure of III–V nitride semiconductors. The effect of interface strain on valence band offsets in the conventional Al1−xGaxN/GaN and In1−xGaxN/GaN and dilute GaAs1−xNx/GaAs nitride heterostructures is found to be linear function of composition for the entire composition range (0 ≤ x ≤ 1) because of smaller valence band deformations.

scholarly journals The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study

2018 ◽  
Vol 2018 ◽  
pp. 1-14 ◽  
Author(s):  
Lucy Cusinato ◽  
Stefano Evangelisti ◽  
Thierry Leininger ◽  
Antonio Monari
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Graphene Layer ◽  
Tight Binding ◽  
High Symmetry ◽  
Ab Initio Study ◽  
Convex Polygons ◽  
Open Shells ◽  
Regular Convex ◽  
Closed Shells

This paper presents a tight binding and ab initio study of finite graphene nanostructures. The attention is focused on three types of regular convex polygons: triangles, rhombuses, and hexagons, which are the most simple high-symmetry convex structures that can be ideally cut out of a graphene layer. Three different behaviors are evidenced for these three classes of compounds: closed-shells for hexagons; low-spin open-shells for rhombuses; high-spin open-shells for triangles.

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.

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