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

Relationship between microwave and lattice vibration properties in Ba(Zn1/3Nb2/3)O3-based microwave dielectric ceramics

2004 ◽  
Vol 37 (14) ◽  
pp. 1980-1986 ◽  
Author(s):  
Stanislav Kamba ◽  
Hana Hughes ◽  
Dmitri Noujni ◽  
Santhi Surendran ◽  
Robert C Pullar ◽  
...  
Keyword(s):  
Lattice Vibration ◽  
Microwave Dielectric Ceramics ◽  
Microwave Dielectric ◽  
Vibration Properties ◽  
Dielectric Ceramics

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.

Electronic, lattice vibration and mechanical properties of CdTe, ZnTe, MnTe, MgTe, HgTe and their ternary alloys

2009 ◽  
Vol 24 (9) ◽  
pp. 095008 ◽  
Author(s):  
S Mnasri ◽  
S Abdi-Ben Nasrallah ◽  
N Sfina ◽  
N Bouarissa ◽  
M Said
Keyword(s):  
Mechanical Properties ◽  
Lattice Vibration ◽  
Ternary Alloys

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 Theoretical studies of the site preference, electronic and lattice vibration properties of La3Co29-xFexSi4B10

2016 ◽  
Vol 65 (5) ◽  
pp. 057103
Author(s):  
Wang Xiao-Xu ◽  
Zhao Liu-Tao ◽  
Cheng Hai-Xia ◽  
Qian Ping
Keyword(s):  
Lattice Vibration ◽  
Site Preference ◽  
Theoretical Studies ◽  
Vibration Properties

Lattice vibration properties of MoS2/PtSe2 heterostructures

2020 ◽  
Vol 820 ◽  
pp. 153192 ◽  
Author(s):  
Kuilong Li ◽  
Tianyi Wang ◽  
Wenjia Wang ◽  
Xingguo Gao
Keyword(s):  
Lattice Vibration ◽  
Vibration Properties

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
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