Band-structure pseudopotential calculation of zinc-blende and wurtzite AlN, GaN, and InN

2003 ◽  
Vol 67 (23) ◽  
Author(s):  
Daniel Fritsch ◽  
Heidemarie Schmidt ◽  
Marius Grundmann
Keyword(s):  
Band Structure ◽  
Zinc Blende

EXCITON INSULATOR STATES IN MATERIALS WITH ‘MEXICAN HAT’ BAND STRUCTURE DISPERSION AND IN GRAPHENE

2015 ◽  
Vol 11 (1) ◽  
pp. 2927-2949
Author(s):  
Lyubov E. Lokot
Keyword(s):  
Band Structure ◽  
Three Dimensional ◽  
Dimensional Sphere ◽  
Electron Hole ◽  
Dinger Equation ◽  
Fermi Sphere ◽  
Zinc Blende ◽  
Bulk Gan ◽  
Structure Dispersion ◽  
Excitonic States

In the paper a theoretical study the both the quantized energies of excitonic states and their wave functions in grapheneand in materials with "Mexican hat" band structure dispersion as well as in zinc-blende GaN is presented. An integral twodimensionalSchrödinger equation of the electron-hole pairing for a particles with electron-hole symmetry of reflection isexactly solved. The solutions of Schrödinger equation in momentum space in studied materials by projection the twodimensionalspace of momentum on the three-dimensional sphere are found exactly. We analytically solve an integral twodimensionalSchrödinger equation of the electron-hole pairing for particles with electron-hole symmetry of reflection. Instudied materials the electron-hole pairing leads to the exciton insulator states. Quantized spectral series and lightabsorption rates of the excitonic states which distribute in valence cone are found exactly. If the electron and hole areseparated, their energy is higher than if they are paired. The particle-hole symmetry of Dirac equation of layered materialsallows perfect pairing between electron Fermi sphere and hole Fermi sphere in the valence cone and conduction cone andhence driving the Cooper instability. The solutions of Coulomb problem of electron-hole pair does not depend from a widthof band gap of graphene. It means the absolute compliance with the cyclic geometry of diagrams at justification of theequation of motion for a microscopic dipole of graphene where >1 s r . The absorption spectrums for the zinc-blendeGaN/(Al,Ga)N quantum well as well as for the zinc-blende bulk GaN are presented. Comparison with availableexperimental data shows good agreement.

Empirical tight-binding band structure of zinc-blende nitrides GaN, AIN, and BN

1996 ◽  
Vol 195 (2) ◽  
pp. 415-424 ◽  
Author(s):  
M. Ferhat ◽  
A. Zaoui ◽  
M. Certier ◽  
B. Khelifa
Keyword(s):  
Band Structure ◽  
Tight Binding ◽  
Zinc Blende

scholarly journals Mechanical properties and band structure of CdSe and CdTe nanostructures at high pressure - a first-principles study

2019 ◽  
Vol 13 (2) ◽  
pp. 124-131 ◽  
Author(s):  
Natarajan Kishore ◽  
Veerappan Nagarajan ◽  
Ramanathan Chandiramouli
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Shear Modulus ◽  
Band Structure ◽  
First Principles ◽  
Pressure Range ◽  
Uniaxial Pressure ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Cauchy Pressure

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

Band structure parameters of zinc-blende GaN, AlN and their alloys Ga1−xAlxN

1996 ◽  
Vol 97 (5) ◽  
pp. 381-384 ◽  
Author(s):  
W.J. Fan ◽  
M.F. Li ◽  
T.C. Chong ◽  
J.B. Xia
Keyword(s):  
Band Structure ◽  
Structure Parameters ◽  
Zinc Blende

scholarly journals Simplex Algorithm for Band Structure Calculation of Noncubic Symmetry Semiconductors: Application to III-nitride Binaries and Alloys

VLSI Design ◽  
2001 ◽  
Vol 13 (1-4) ◽  
pp. 63-68 ◽  
Author(s):  
Enrico Ghillino ◽  
Carlo Garetto ◽  
Michele Goano ◽  
Giovanni Ghione ◽  
Enrico Bellotti ◽  
...  
Keyword(s):  
Band Structure ◽  
Simplex Algorithm ◽  
Initial Guess ◽  
Phase Iii ◽  
Band Structure Calculation ◽  
Wurtzite Phase ◽  
Empirical Pseudopotential Method ◽  
Zinc Blende

A set of software tools for the determination of the band structure of zinc-blende, wurtzite, 4H, and 6H semiconductors is presented. A state of the art implementation of the nonlocal empirical pseudopotential method has been coupled with a robust simplex algorithm for the optimization of the adjustable parameters of the model potentials. This computational core has been integrated with an array of Matlab functions, providing interactive functionalities for defining the initial guess of the atomic pseudopotentials, checking the convergence of the optimization process, plotting the resulting band structure, and computing detailed information about any local minimum. The results obtained for wurtzite-phase III-nitrides (ALN, GaN, InN) are presented as a relevant case study.

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