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Revealing the Structural, Elastic and Thermodynamic Properties of CdSexTe1-x (x=0, 0.25, 0.5, 0.75, 1)

Wed, 2016-02-03 12:27 — Mohammed S. Abu-Jafar
Journal Title, Volume, Page: 
Journal of Alloys and Compounds, Volume 667, 15 May 2016, Pages 151–157
Year of Publication: 
2016
Link: 
http://www.sciencedirect.com/science/article/pii/S0925838816301499
Authors: 
M. Jamal
Current Affiliation: 
Young Researchers and Elite Club, Islamshahr Branch, Islamic Azad University, Tehran, Iran
M.S. Abu-Jafar
Current Affiliation: 
Physics Department, An-Najah N. University, P.O. Box 7, Nablus, Palestine
A.H. Reshakc
New Technologies - Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic
Current Affiliation: 
Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia
Preferred Abstract (Original): 
First-principles calculations are carried out to perform the structural properties using two dimensional search of equation of state (EOS), elastic constants and thermodynamic properties for zinc-blende (ZB) and wurtzite (WZ) phases of CdSexTe1−x alloys for all compositions x (x = 0, 0.25, 0.5, 0.75, 1). We have used the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT), which has been implanted in the WIEN2k code, along with the improved generalized gradient approximation (PBE-GGA) to treat exchange-correlation functional. The mechanical and thermodynamic properties of CdSexTe1−x alloys are studied using the optimized lattice parameters from two dimensional search of EOS at zero pressure. The ZB and WZ phases of the ternary CdSexTe1−x alloys are found to be mechanically stable within PBE-GGA exchange-correlation over all the range of the Te concentrations (x = 0, 0.25, 0.5, 0.75, 1). We have found that the CdSe is mechanically the strongest material in the ternary CdSexTe1−x alloys. We concluded that the calculated values of Cauchy pressure and Poisson's ratio predict that the ionic bonds for both ZB and WZ phases of CdSexTe1−x ternary alloys are more dominant for all compositions of x(x = 0, 0.25, 0.5, 0.75, 1) within PBE-GGA exchange-correlation. Our results exhibit a non-linear relationship between elastic constants and Se concentrations. Moreover, the elastic properties of cubic (ZB) and hexagonal (WZ) phases of CdSexTe1−x alloys, including elastic constants, bulk and shear moduli are calculated and compared with available theoretical and experimental results, good agreement was found.
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Mechanical_Electronic_and_Thermodynamic_Properties_of_Full_Heusler_Compounds_Fe2VX(X_=_Al,Ga)

Tue, 2016-01-12 13:47 — Mohammed S. Abu-Jafar
Journal Title, Volume, Page: 
International Journal of Modern Physics B Vol. 29 (2015) 1550229 (15 pages)
Year of Publication: 
2015
Link: 
http://www.worldscientific.com/doi/abs/10.1142/S021797921550229X
Authors: 
M. Khalfa
Current Affiliation: 
Laboratoire d’´ Etude des Mat´eriaux & Instrumentations Optiques, D´epartement Mat´eriaux et D´eveloppement Durable, Facult´e des Sciences Exactes,
H. Khachai
Current Affiliation: 
Laboratoire d’´ Etude des Mat´eriaux & Instrumentations Optiques, D´epartement Mat´eriaux et D´eveloppement Durable, Facult´e des Sciences Exactes,
F. Chiker
Current Affiliation: 
Laboratoire d’´ Etude des Mat´eriaux & Instrumentations Optiques, D´epartement Mat´eriaux et D´eveloppement Durable, Facult´e des Sciences Exactes,
N. Baki
Current Affiliation: 
Laboratoire d’´ Etude des Mat´eriaux & Instrumentations Optiques, D´epartement Mat´eriaux et D´eveloppement Durable, Facult´e des Sciences Exactes,
K. Bougherara
Current Affiliation: 
Laboratoire d’´ Etude des Mat´eriaux & Instrumentations Optiques, D´epartement Mat´eriaux et D´eveloppement Durable, Facult´e des Sciences Exactes,
A. Yakoubi
Current Affiliation: 
Laboratoire d’´ Etude des Mat´eriaux & Instrumentations Optiques, D´epartement Mat´eriaux et D´eveloppement Durable, Facult´e des Sciences Exactes,
G. Murtaza
Current Affiliation: 
Department of Physics, Islamia College Peshawar, KPK, Pakistan
M. Harmel
Current Affiliation: 
Laboratoire d’´ Etude des Mat´eriaux & Instrumentations Optiques, D´epartement Mat´eriaux et D´eveloppement Durable, Facult´e des Sciences Exactes,
M. S. Abu-Jafar
Current Affiliation: 
Physics Department, An-Najah N. University, P. O. Box 7, Nablus, Palestine
S. Bin Omran
Current Affiliation: 
Department of Physics and Astronomy, College of Science
R. Khenata
Current Affiliation: 
Laboratoire de Physique Quantique et de Mod´elisation Math´ematique, Universit´e de Mascara, 29000 Algeria
Preferred Abstract (Original): 
The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with
X = Al and Ga), have been studied self consistently by employing state-of-theart
full-potential linearized approach of augmented plane wave plus local orbitals
(FP-LAPW+lo) method. The exchange-correlation potential is treated with the local
density and generalized gradient approximations (LDA and GGA). Our predicted
ground state properties such as lattice constants, bulk modulus and elastic constants
appear more accurate when we employed the GGA rather than the LDA, and these
results are in very good agreement with the available experimental and theoretical data.
Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure
and temperature in the ranges of 0–40 GPa and 0–1500 K using the quasi-harmonic
Debye model. We have obtained successfully the variations of the heat capacities, primitive
cell volume and volume expansion coefficient.
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