Band structure nonlocal pseudopotential calculation of the III-nitride wurtzite phase materials system. Part II. Ternary alloys AlxGa1−xN, InxGa1−xN, and InxAl1−xN

2000 ◽  
Vol 88 (11) ◽  
pp. 6476-6482 ◽  
Author(s):  
Michele Goano ◽  
Enrico Bellotti ◽  
Enrico Ghillino ◽  
Carlo Garetto ◽  
Giovanni Ghione ◽  
...  
Keyword(s):  
Band Structure ◽  
Ternary Alloys ◽  
Wurtzite Phase ◽  
System Part

Band structure nonlocal pseudopotential calculation of the III-nitride wurtzite phase materials system. Part I. Binary compounds GaN, AlN, and InN

2000 ◽  
Vol 88 (11) ◽  
pp. 6467-6475 ◽  
Author(s):  
Michele Goano ◽  
Enrico Bellotti ◽  
Enrico Ghillino ◽  
Giovanni Ghione ◽  
Kevin F. Brennan
Keyword(s):  
Band Structure ◽  
Wurtzite Phase ◽  
System Part ◽  
Binary Compounds

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.

Density Functional Theory Modeling of Low-Loss Electron Energy-Loss Spectroscopy in Wurtzite III-Nitride Ternary Alloys

2016 ◽  
Vol 22 (3) ◽  
pp. 706-716 ◽  
Author(s):  
Alberto Eljarrat ◽  
Xavier Sastre ◽  
Francesca Peiró ◽  
Sónia Estradé
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Energy Loss ◽  
Dielectric Response ◽  
Density Functional ◽  
Ternary Alloys ◽  
Low Loss ◽  
Plasmon Energy ◽  
Functional Theory ◽  
Electron Energy Loss

AbstractIn the present work, the dielectric response of III-nitride semiconductors is studied using density functional theory (DFT) band structure calculations. The aim of this study is to improve our understanding of the features in the low-loss electron energy-loss spectra of ternary alloys, but the results are also relevant to optical and UV spectroscopy results. In addition, the dependence of the most remarkable features with composition is tested, i.e. applying Vegard’s law to band gap and plasmon energy. For this purpose, three wurtzite ternary alloys, from the combination of binaries AlN, GaN, and InN, were simulated through a wide compositional range (i.e., AlxGa1−xN, InxAl1−xN, and InxGa1−xN, with x=[0,1]). For this DFT calculations, the standard tools found in Wien2k software were used. In order to improve the band structure description of these semiconductor compounds, the modified Becke–Johnson exchange–correlation potential was also used. Results from these calculations are presented, including band structure, density of states, and complex dielectric function for the whole compositional range. Larger, closer to experimental values, band gap energies are predicted using the novel potential, when compared with standard generalized gradient approximation. Moreover, a detailed analysis of the collective excitation features in the dielectric response reveals their compositional dependence, which sometimes departs from a linear behavior (bowing). Finally, an advantageous method for measuring the plasmon energy dependence from these calculations is explained.

scholarly journals Crystal structure of rare earth and group III nitride alloys by ab initio calculations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Maciej J. Winiarski ◽  
Dorota A. Kowalska
Keyword(s):  
Rare Earth ◽  
Density Functional ◽  
Metastable Phase ◽  
Rare Earth Ions ◽  
Ternary Alloys ◽  
Wurtzite Phase ◽  
Functional Theory ◽  
Group Iii ◽  
The Density Functional Theory ◽  
Group Iii Nitride

Abstract The ground state phases of ternary alloys of rare earth and group III nitride semiconductors have been investigated within the density functional theory. The most energetically favorable crystal phases among possible cubic and hexagonal structures, i.e., the rock salt, zinc blende, wurtzite, and hexagonal BN, were determined. The type of a unit cell and the lattice parameters of the materials are presented as a function of their composition. Furthermore, effects of strain on ground states of group III and rare earth nitride materials are discussed. The findings presented in this work discloses the wurtzite type materials as being stable with relatively low contents of rare earth elements. It is expected that the wurtzite phase will be very persistent only in the La-based systems. Nevertheless, the two-dimensional hexagonal atomic layers are revealed as being a metastable phase for all alloys studied. This finding supports the conclusion of previous experimental reports for Sc-doped GaN systems that the presence of rare earth ions in group III nitride materials leads to flattening of the wurtzite type layers.

Band structure and lattice vibration properties of III-P ternary alloys

2008 ◽  
Vol 403 (12) ◽  
pp. 1990-1995 ◽  
Author(s):  
Abdulaziz Alahmary ◽  
Nadir Bouarissa ◽  
Ali Kamli
Keyword(s):  
Band Structure ◽  
Lattice Vibration ◽  
Ternary Alloys ◽  
Vibration Properties

scholarly journals Electronic Structure of Substitutionally Disordered Alloys: Direct Configurational Averaging

1992 ◽  
Vol 278 ◽  
Author(s):  
C. Wolverton ◽  
D. De Fontaine ◽  
H. Dreysse ◽  
G. Ceder
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Local Density ◽  
Tight Binding ◽  
Ternary Alloys ◽  
Orbital Method ◽  
Thermodynamic Quantities ◽  
Local Density Of States ◽  
Disordered Alloys ◽  
Effective Cluster

AbstractThe method of direct configurational averaging (DCA) has been proposed to study the electronic structure of disordered alloys. Local density of states and band structure energies are obtained by averaging over a small number of configrations within a tight-binding Hamiltonian. Effective cluster interactions, the driving quantities for ordering in solids, are computed for various alloys using a tight-binding form of the linearized muffin-tin orbital method (TB-LMTO). The DCA calculations are used to determine various energetic and thermodynamic quantities for binary and ternary alloys.

THE ELECTRONIC BAND STRUCTURE OF AlN, AlSb, AlAs AND THEIR TERNARY ALLOYS WITH In

2006 ◽  
Vol 20 (22) ◽  
pp. 3199-3221 ◽  
Author(s):  
REZEK MOHAMMAD ◽  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Nearest Neighbor ◽  
Electronic Band Structure ◽  
Ternary Alloys ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Energy Parameters

The electronic band structure of AlN , AlSb , AlAs and their ternary alloys with In has been investigated by ETB. The ETB method has been formulated for sp3d2 basis and nearest neighbor interactions of the compounds and its energy parameters have been derived from the results of the present first principles calculations carried on AlN , AlSb and AlAs . It has been found that the present ETB energy parameters can produce the band structure of the compounds and their ternary alloys with In successfully.

scholarly journals Model GW band structure ofInAsandGaAsin the wurtzite phase

2007 ◽  
Vol 75 (24) ◽  
Author(s):  
Z. Zanolli ◽  
F. Fuchs ◽  
J. Furthmüller ◽  
U. von Barth ◽  
F. Bechstedt
Keyword(s):  
Band Structure ◽  
Wurtzite Phase

Band structure energy of ternary alloys

1975 ◽  
Vol 16 (3) ◽  
pp. viii
Author(s):  
G.M. Rooney ◽  
A.L. Kipling ◽  
B.A. Lombos
Keyword(s):  
Band Structure ◽  
Ternary Alloys ◽  
Band Structure Energy
Sign in / Sign up

Export Citation Format

Share Document