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.

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 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.

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.

Effects of Si Doping on the Structural, Electronic and Optical Properties of Barium Chalcogenide BaS: A First-Principles Study

SPIN ◽  
2020 ◽  
Vol 10 (02) ◽  
pp. 2050014
Author(s):  
H. Absike ◽  
H. Labrim ◽  
B. Hartiti ◽  
H. Ez-Zahraouy
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Original Structure ◽  
Functional Theory ◽  
Electron Charge Density ◽  
Electronic And Optical Properties ◽  
Charge Densities ◽  
The Density Functional Theory ◽  
Si Doped

In this work, the structural, electronic and optical properties of Si-doped barium chalcogenide [barium sulfide (BaS)] with different Si concentrations ([Formula: see text]) are investigated by the first-principles calculations based on the density functional theory (DFT). The band structures, charge densities and complex dielectric functions of the pure as well as Si-doped BaS were presented and analyzed in detail using TB-mBJ approach by WIEN2k package. It is found that silicon concentration can control the bandgap by reducing it to values around 1.4[Formula: see text]eV and 1.6[Formula: see text]eV for 12.5% and 6.25% of Si-doped BaS, respectively. The electron charge density indicates the ionic bonding between silicon and sulfur atoms due to the high electronegativity between them. In fact, the results show that the absorption peaks of Si-doped BaS are enhanced compared with pure BaS. These results suggest that the Ba[Formula: see text]SixS original structure displays excellent physical properties thereby revealing that it is a promising material in advanced optoelectronic and solar cell applications.

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.

scholarly journals Theoretical Calculations of Structural, Mechanical, Electronic And Optical Properties of Sn2S3 Under Pressure

2021 ◽  
Author(s):  
Baishu Chen ◽  
Wenxia Zhu ◽  
Chunxiang Wang ◽  
Chang Wang ◽  
Yuanzuo Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Mechanical Stability ◽  
Pressure Effect ◽  
Theoretical Calculations ◽  
Structural Parameters ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
The Density Functional Theory

Abstract The pressure effect on the structural, mechanical, electronic and optical properties of Sn2S3 in the pressure range of 0–35 GPa have been evaluated by means of the first-principles calculations based on the density-functional theory. The structural parameters of Sn2S3 at 0 GPa such as lattice constants and cell volumes are consistent with the previous theoretical and experiment reports. The mechanical properties about the elastic constants (Cij) and polycrystalline elastic modulus (B, G and E) under pressure are calculated for the first time. Furthermore, the results suggest that the Sn2S3 is predicted to be mechanically stable in the range of pressure from 0 to 35 GPa in the light of the mechanical stability conditions. The Sn2S3 is found to be ductile from the value of B/G. With the increasing of pressure, the ductility of Sn2S3 enhances monotonously. The pressure effect on the energy band gap and density of states of Sn2S3 is also discussed, which indicates that the pressure makes the band gap of Sn2S3 decreased. The optical properties of Sn2S3 are calculated in the range 0–35 eV, and the results show that the Sn2S3 under pressure has stronger visible light absorption in comparison with 0 GPa.

First-generation antipsychotic haloperidol: optical absorption measurement and structural, electronic, and optical properties of its anhydrous monoclinic crystal by first-principle approaches

2018 ◽  
Vol 42 (16) ◽  
pp. 13629-13640 ◽  
Author(s):  
Geancarlo Zanatta ◽  
Mauricélio Bezerra da Silva ◽  
José J. A. da Silva ◽  
Regina C. R. dos Santos ◽  
Francisco A. M. Sales ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
First Generation ◽  
First Principle ◽  
Monoclinic Crystal ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Optical Absorption Measurement ◽  
The Density Functional Theory ◽  
P Application

Application of the Density Functional Theory for the structural, electronic and optical properties of haloperidol crystal.

Electronic and Optical Properties of the Zn and Mg Doped AlN

2010 ◽  
Vol 663-665 ◽  
pp. 195-198 ◽  
Author(s):  
Xue Mei Cai ◽  
Yuan Luo
Keyword(s):  
Optical Properties ◽  
Imaginary Part ◽  
Density Functional ◽  
Absorption Peak ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Pseudo Potential ◽  
Mg Doped

The electronic and optical properties of hexagonal wurtzite AlN doped with Zn and Mg are studied based on the density functional theory. The density of states, dielectric function and absorption spectra are calculated using plane-wave ultrasoft pseudo-potential and the generalized gradient approximation (GGA). The absorption peaks are found during 0-13 eV and 43-48 eV in Mg doped AlN, while in Zn doped AlN, only during 0-15eV. The absorption peak about 43-48 eV found in Mg doped AlN is due to the transition of the deep 2p energy level in Mg to conduction band. The first peak of the dielectric imaginary part is related to the transition of the doped atoms. The peak of the dielectric imaginary part and absorption peak appears about 8 eV is due to the transition of N 2p to Al 3p state. Results show that the electronic and the optical properties of hexagonal wurtzite AlN are directly related to the electronic structure of the impurities in the crystal.

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