scholarly journals The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

2016 ◽  
Vol 2016 ◽  
pp. 1-8 ◽  
Author(s):  
Imad Khan ◽  
Sajid Khan ◽  
Javid Iqbal ◽  
H. A. Rahnamaye Aliabad ◽  
Zahid Ali ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Plane Waves ◽  
Full Potential ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Linear Behavior ◽  
Oxygen Substitution ◽  
Theoretical Results

We communicate theoretical results of the structural, electronic, and optical properties ofZnOxTe1-x(0≤x≤1) in the zincblende structure. The calculations are performed using full potential linearized augmented plane waves (FP-LAPW) method, based on density functional theory (DFT). The structural properties are calculated with simple GGA (PBEsol), while the electronic and optical properties are calculated using mBJ-GGA. The mBJ-GGA is used to properly treat the active d-orbital in their valence shell. The ZnOTe alloy is highly lattice mismatched and consequently the lattice constants and bulk moduli largely deviate from the linear behavior. The calculated bandgaps are in agreement with the experimentally measured values, where the nature of bandgaps is direct for the whole range ofxexcept atx=0.25. We also calculate the bandgap bowing parameter from our accurate bandgaps and resolve the existing controversy in this parameter.

scholarly journals Structural, Elastic, Electronic and Optical Properties of SrTMO3 (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2057 ◽  
Author(s):  
Areej Shawahni ◽  
Mohammed Abu-Jafar ◽  
Raed Jaradat ◽  
Tarik Ouahrani ◽  
Rabah Khenata ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Ultraviolet Region ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Far Ultraviolet ◽  
Theoretical Results ◽  
Good Agreement

The structural, mechanical, electronic and optical properties of SrTMO3 (TM = Rh, Zr) compounds are investigated by using first principle calculations based on density functional theory (DFT). The exchange-correlation potential was treated with the generalized gradient approximation (GGA) for the structural properties. Moreover, the modified Becke-Johnson (mBJ) approximation was also employed for the electronic properties. The calculated lattice constants are in good agreement with the available experimental and theoretical results. The elastic constants and their derived moduli reveal that SrRhO3 is ductile and SrZrO3 is brittle in nature. The band structure and the density of states calculations with mBJ-GGA predict a metallic nature for SrRhO3 and an insulating behavior for SrZrO3. The optical properties reveal that both SrRhO3 and SrZrO3 are suitable as wave reflectance compounds in the whole spectrum for SrRhO3 and in the far ultraviolet region (FUV) for SrZrO3.

scholarly journals Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
D.P. Xiong ◽  
S.L. Zhou ◽  
M. He ◽  
Q. Wang ◽  
W. Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Maximum Value ◽  
Formation Enthalpies ◽  
The Density Functional Theory ◽  
Hubbard U ◽  
Theoretical Results

Abstract The structural, electronic and optical properties of BexZn1−xO alloys were studied using the density functional theory and Hubbard-U method. Uo;p = 10.2 eV for O 2p and UZn;d = 1.4 eV for Zn 3d were adopted as the Hubbard U values. For BexZn1−x O alloys, the lattice constants a and c decrease linearly as Be concentration increases, the bandgap increases with a large bowing parameter of 6.95 eV, the formation enthalpies have the maximum value with Be concentration at 0.625, corresponding to the possible Be concentration to form phase separation. These calculations comply well with the experimental and other theoretical results. Furthermore, optical properties, such as dielectric function ∈(ω), reflectivity R(ω), absorption coefficient α(ω), were calculated and discussed for BexZn1−x O alloys with the incident photon energy ranging from 0 eV to 30 eV.

The elastic, electronic and optical properties of RbCaX3 (X = F, Cl) compounds

2014 ◽  
Vol 28 (28) ◽  
pp. 1450192 ◽  
Author(s):  
A. A. Mubarak
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Optical Spectra ◽  
Full Potential ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Cauchy Pressure ◽  
The Density Functional Theory ◽  
Indirect Band Gap ◽  
Index Ratio

The structural, elastic, chemical bonding, electronic and optical properties of the cubic perovskites RbCaX 3 ( X = F , Cl ) compounds are obtained by the full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory. The calculated lattice constants and bulk moduli within GGA agree with previous calculations. It is found that the bulk modulus decreases as the lattice constant increases when traversing from F to Cl in RbCaX 3. Both compounds are found to be elastically stable and anisotropy from the analysis of elastic constants. The analysis of Poisson's ratio, Cauchy pressure and Pugh's index ratio indicate that the RbCaF 3 is brittle compound while the RbCaCl 3 is ductile compound. The Debye temperature for the RbCaX 3 compound evaluates from the average sound velocity. Both compounds are found to have the indirect band-gap ( M -Γ) from calculating the band structure. The bonding nature of RbCaX 3 compounds is ionic with a minute covalent bonding. The optical properties are calculated for radiation up to 30 eV. The main peaks of the optical spectra are discussed in terms of the calculated electronic structure. A beneficial optoelectronic and optics technology is predicted from optical spectra.

Modeling of the Electronic Properties of Hexagonal Semiconductors

2014 ◽  
Vol 925 ◽  
pp. 364-368
Author(s):  
Ghassan E. Arif ◽  
Farah Aini Abdullah ◽  
Y. Al-Douri
Keyword(s):  
Differential Equation ◽  
Mathematical Theory ◽  
Density Functional ◽  
Hexagonal Structure ◽  
Physical Problem ◽  
Full Potential ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Lattice Constants ◽  
Theoretical Results

This paper seeks to investigate the solvability of physical problem by utilizing the mathematical theory of differential equation. A new mathematical model based on mathematical modeling and differential equation is created. The objectives of this work sets up to model ionicity factor based on lattice constants (c/a) of hexagonal structure semiconductors using density functional theory (DFT) of full-potential linear augmented plane wave (FP-LAPW) within Engel Vosko-General Gradient Approximation (EV-GGA). Our determined values are in agreement with experimental and theoretical results.

Optical Properties of LaB6: A Computer Aided Simulation

2012 ◽  
Vol 571 ◽  
pp. 292-295
Author(s):  
Ben Hai Yu ◽  
Chao Xu ◽  
Dong Chen
Keyword(s):  
Optical Properties ◽  
Dielectric Function ◽  
Density Functional ◽  
Mechanical Stability ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Lattice Constants ◽  
The Density Functional Theory ◽  
Theoretical Results ◽  
Good Agreement

We report ab initio calculations of the structural, elastic and optical properties of the compound LaB6 as a function of pressure. The computation is based on the density functional theory in combination with the generalized gradient approximation functional. The calculated lattice constants and elastic moduli are compared with the theoretical results and a good agreement is found. LaB6 can retain its mechanical stability in the pressure range of 0-20GPa. Besides, the frequency-dependent dielectric function, absorption coefficient and loss function of LaB6 are also obtained. The calculated static dielectric function is 8.8 at 0GPa and 5GPa. The computed results should be testified by experiments.

DENSITY FUNCTIONAL THEORY STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF PURE AND MAGNESIUM DOPED Β-TRICALCIUM PHOSPHATE COMPOUND

2016 ◽  
Vol 78 (3) ◽  
Author(s):  
A. M. A. Bakheet ◽  
M. A. Saeed ◽  
Riadh Sahnoun ◽  
A. R. M. Isa ◽  
Lawal Mohammed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Medical Science ◽  
Chemical Compositions ◽  
Full Potential ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Natural Teeth ◽  
Mg Doped

 β-Tri-calcium phosphate material (β-TCP), have attract a wide interest in the material science and medical science applications, due to its excellent biocompatibility and its identical chemical compositions to the natural teeth and bones. For that reason, (β-TCP) compound is widely used as biocompatible ceramics in medical and dental science applications. However, research shows that, pure β-TCP material has lower ability to stimulate the growth of natural bone and teeth as needed. Therefore, in order to address this deficiency magnesium impurity is used to replace calcium in the matrix of pure β-TCP to enhance its electronic and optical properties which are not present in the pure one. Thereby, its biological performance becomes improved. By changing the chemical composition of β-TCP to be similar to the mineral compositions of the natural teeth and bones. This will give more insight in fabrication of biomaterial devices for replacing, repairing and rebuilding the broken or damaged human teeth and bones. Here, we present the study of compound β-TCP using density functional theory (DFT). For the calculations, we used full potential linear augmented plane wave method (FPL-APW), along with generalized gradient approximations (GGA) potential. The band gap values of 5.2 eV and 3.4 eV are obtained for the pure and Mg-doped β-TCP, respectively. These results are in good agreement with the experimental values. Our results show peaks which correspond to the refractive index, complex dielectric function, optical conductivity, optical reflectivity, extinction coefficient, absorption efficient, and electron energy loss. These peaks are shifted towards the higher energy values for the pure and Mg-doped β-TCP material. The obtained results have more significance for increasing the quality of electronic and optical properties of this material and offer more evidences to synthesize enhanced β-TCP material for dental and medical applications.

Theoretical investigations of the structural, electronic and optical properties of Hg1−xCdxS alloys

2016 ◽  
Vol 30 (11) ◽  
pp. 1650173 ◽  
Author(s):  
S. Al-Rajoub ◽  
B. Hamad
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Ternary Alloys ◽  
Full Potential ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Theoretical Investigations

The structural, electronic and optical properties of mercury cadmium sulfide (Hg[Formula: see text]Cd[Formula: see text]S) alloys with [Formula: see text] = 0.0, 0.25, 0.5, 0.75 are studied using density functional theory (DFT) within full-potential linearized augmented plane wave (FPLAPW) method. We used the local density approximation (LDA), the generalized gradient approximation (GGA), Hubbard-corrected functionals (GGA/LDA[Formula: see text]+[Formula: see text][Formula: see text]) and the modified Becke–Johnson (LDA/GGA)-mjb hybrid potentials to treat the exchange-correlation functional [Formula: see text]. We found that LDA functional predicts better lattice constants than GGA functional. Mercury sulfide (HgS) binary alloy was found to exhibit a semi-metallic behavior using all functional with an inverted band gap close to the experimental value. However, the hybrid functionals were more successful than LDA and GGA functionals to predict the correct electronic structure of Hg[Formula: see text]Cd[Formula: see text]S ternary alloys. The results of the electronic and optical band gaps are consistent for Hg[Formula: see text]Cd[Formula: see text]S ternary alloys.

scholarly journals First-principles calculations to investigate structural, electronic and optical properties of (AlSb)m/(GaSb)n superlattices

2020 ◽  
Vol 38 (2) ◽  
pp. 320-327
Author(s):  
M. Caid ◽  
D. Rached
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Orbital Method ◽  
Full Potential ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Direct Band

AbstractThe structural, electronic and optical properties of (AlSb)m/(GaSb)n (m-n: 1-1, 2-2, 1-3 and 3-1) superlattices are investigated within the density functional theory (DFT) by using the last version of the first principles full potential linear muffin tin orbital method (FP-LMTO) as implemented in LmtART 7.0 code. The exchange and correlation potential is treated by the local density approximation (LDA) for the total energy calculations. Our calculations of the band structure show that the superlattices (n ≠ 1) have a direct band gap Γ-Γ. The optical constants, including the dielectric function ϵ(w), the refractive index n(w) and the reflectivity R(w) are calculated and discussed.

First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

2021 ◽  
Vol 67 (1 Jan-Feb) ◽  
pp. 7
Author(s):  
B. Bachir Bouiadjra ◽  
N. Mehnane ◽  
N. Oukli
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Scale Up ◽  
Energy Scale ◽  
First Principles Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Growth Axis

Based on the full potential linear muffin-tin orbitals (FPLMTO) calculation within density functional theory, we systematically investigate the electronic and optical properties of (100) and (110)-oriented (InN)/(GaN)n zinc-blende superlattice with one InN monolayer and with different numbers of GaN monolayers. Specifically, the electronic band structure calculations and their related features, like the absorption coefficient and refractive index of these systems are computed over a wide photon energy scale up to 20 eV. The effect of periodicity layer numbers n on the band gaps and the optical activity of (InN)/(GaN)n SLs in the both  growth axis (001) and (110) are examined and compared. Because of prospective optical aspects of (InN)/(GaN)n such as light-emitting applications, this theoretical study can help the experimental measurements.

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