Semiempirical Tight Binding Modeling of Electronic Band Structure of III-V Nitride Heterostructures

2007 ◽  
Author(s):  
H. Hakan Gürel ◽  
Özden Akinci ◽  
Hilmi Ünlü
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Electronic Band

Electronic band structure of silver low-index surfaces: a tight-binding study

2020 ◽  
Vol 98 (5) ◽  
pp. 488-496
Author(s):  
H.J. Herrera-Suárez ◽  
A. Rubio-Ponce ◽  
D. Olguín
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Local Density ◽  
Tight Binding ◽  
Theoretical Data ◽  
Binding Study ◽  
Local Density Of States ◽  
Electronic Band ◽  
Tight Binding Method

We studied the electronic band structure and corresponding local density of states of low-index fcc Ag surfaces (100), (110), and (111) by using the empirical tight-binding method in the framework of the Surface Green’s Function Matching formalism. The energy values for different surface and resonance states are reported and a comparison with the available experimental and theoretical data is also done.

ADSORPTION OF HYDROGEN AND OXYGEN ON SINGLE AND DOUBLE LAYER STEPPED SI(100) SURFACES

2001 ◽  
Vol 15 (16) ◽  
pp. 2261-2274
Author(s):  
SAED A. SALMAN ◽  
ŞENAY KATIRCIOĞLU ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Band Structure ◽  
Double Layer ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Electronic Band ◽  
Adsorption Sites ◽  
Initial Stage ◽  
Adsorption Of Hydrogen ◽  
Oxygen Atoms

We have investigated the electronic band structure of hydrogen and oxygen adsorbed single and double layer stepped Si(100) surfaces by Empirical Tight Binding (ETB) method. The total electronic energies of the H,O-SA, DA, DB type stepped Si(100) systems are calculated with limited number of hydrogen and oxygen atoms separately to find out the most probable adsorption sites of the adatoms in the initial stage of hydrogenation and oxidation.

Effect of boron impurity in a carbon nanotube superlattice

2017 ◽  
Vol 31 (14) ◽  
pp. 1750106
Author(s):  
Zahra Karimi Ghobadi ◽  
Aliasghar Shokri ◽  
Sonia Zarei
Keyword(s):  
Carbon Nanotube ◽  
Band Structure ◽  
Boron Atom ◽  
Density Of States ◽  
Nearest Neighbor ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Topological Defects ◽  
Electronic Band ◽  
Neighbor Approximation

In this work, the influence of boron atom impurity is investigated on the electronic properties of a single-wall carbon nanotube superlattice which is connected by pentagon–heptagon topological defects along the circumference of the heterojunction of these superlattices. Our calculation is based on tight-binding [Formula: see text]-electron method in nearest-neighbor approximation. The density of states (DOS) and electronic band structure in presence of boron impurity has been calculated. Results show that when boron atom impurity and nanotube atomic layers have increased, electronic band structure and the DOS have significant changes around the Fermi level.

Tight-binding studies of the electronic band structure of GaAlN and GaInN alloys

2005 ◽  
Vol 81 (5) ◽  
pp. 1029-1033 ◽  
Author(s):  
H. Hernández-Cocoletzi ◽  
D.A. Contreras-Solorio ◽  
J. Arriaga
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Binding Studies ◽  
Electronic Band

Superconducting properties of Mo3Os, Mo3Pt, Mo3Ir from first principle calculations

2014 ◽  
Vol 28 (30) ◽  
pp. 1450233 ◽  
Author(s):  
G. Subhashree ◽  
S. Sankar ◽  
R. Krithiga
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Lattice Parameter ◽  
Orbital Method ◽  
First Principle ◽  
Superconducting Transition ◽  
Superconducting Properties ◽  
Electronic Band ◽  
First Principle Calculations

Self-consistent first principle calculations were carried out to investigate the structural, electronic, thermal and superconducting properties of Mo 3 X ( X = Os , Ir , Pt ) compounds of A15 phase that are studied by using the tight-binding linear muffin-tin orbital method. The E and k convergence have been checked to analyze the ground state properties. The band structure and DOS histograms are plotted from the calculated equilibrium lattice parameter. The bulk modulus (B B ), Debye temperature (θ D ), density of states (N(E F )), electron–phonon coupling constant (λ), superconducting transition temperature (Tc) and electronic specific heat coefficient (γ) have been calculated from the electronic band structure results. The calculated values have been compared with the available experimental results of literature.

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