Structural, elastic, electronic and optical properties of Cu3MTe4 (M = Nb, Ta) sulvanites — An ab initio study

2016 ◽  
Vol 30 (16) ◽  
pp. 1650089 ◽  
Author(s):  
M. A. Ali ◽  
M. Roknuzzaman ◽  
M. T. Nasir ◽  
A. K. M. A. Islam ◽  
S. H. Naqib
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Elastic Moduli ◽  
Mechanical Stability ◽  
Electronic Energy ◽  
Optical Parameters ◽  
Functional Formalism ◽  
Electronic And Optical Properties ◽  
First Time

The elastic, electronic, and optical properties of [Formula: see text] [Formula: see text], [Formula: see text] are investigated for the first time using the density-functional formalism. The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. Different elastic moduli are calculated. The Born criteria for mechanical stability are found to be fulfilled from the estimated values of the elastic moduli, [Formula: see text]. The band structure and the electronic energy density of states (EDOS) are also determined. The band structure calculations show semiconducting behavior for both the compounds. The theoretically calculated values of the band gaps are found to be strongly dependent on the nature of the functional representing the exchange correlations. Technologically significant optical parameters (e.g., dielectric function, refractive index, absorption coefficient, optical conductivity, reflectivity, and loss function) have been determined. Important conclusions are drawn based on the theoretical findings.

First-principles studies of the electronic structure and optical properties of AgBO3 (B=Nb,Ta) in the paraelectric phase

Open Physics ◽  
2008 ◽  
Vol 6 (3) ◽  
Author(s):  
Suleyman Cabuk ◽  
Sevket Simsek
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Local Density ◽  
Theoretical Data ◽  
Electronic Energy ◽  
Cubic Phase ◽  
Structure Density ◽  
First Time ◽  
Electron Energy Loss

AbstractThe electronic energy-band structure, density of states (DOS), and optical properties of AgBO3 in the paraelectric cubic phase have been studied by using density functional theory within the local density approximation for exchange-correlation for the first time. The band structure shows a band gap of 1.533 eV (AgNbO3)and 1.537 eV (AgTaO3)at (M-⌈)point in the Brillouin zone. The optical spectra of AgBO3 in the photon energy range up to 30 eV are investigated under the scissor approximation. The real and imaginary parts of the dielectric function and — thus the optical constants such as reflectivity, absorption coefficient, electron energy-loss function, refractive index, and extinction coefficient — are calculated. We have also made some comparisons with related experimental and theoretical data that is available.

First principles calculations of structural, electronic and optical properties of InN compound

2015 ◽  
Vol 29 (05) ◽  
pp. 1550028 ◽  
Author(s):  
R. Graine ◽  
R. Chemam ◽  
F. Z. Gasmi ◽  
R. Nouri ◽  
H. Meradji ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Local Density ◽  
Indium Nitride ◽  
Alternative Form ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Electronic And Optical Properties

We carried out ab initio calculations of structural, electronic and optical properties of Indium nitride ( InN ) compound in both zinc blende and wurtzite phases, using the full-potential linearized augmented plane wave method (FP-LAPW), within the framework of density functional theory (DFT). For the exchange and correlation potential, local density approximation (LDA) and generalized gradient approximation (GGA) were used. Moreover, the alternative form of GGA proposed by Engel and Vosko (EV-GGA) and modified Becke–Johnson schemes (mBJ) were also applied for band structure calculations. Ground state properties such as lattice parameter, bulk modulus and its pressure derivative are calculated. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show good agreement with the available data. The calculated band structure shows a direct band gap Γ → Γ. In the optical properties section, several optical quantities are investigated; in particular we have deduced the interband transitions from the imaginary part of the dielectric function.

First-principles calculations of the structural, elastic, mechanical, electronic and optical properties of monoclinic Hf4CuSi4

2020 ◽  
Vol 34 (06) ◽  
pp. 2050035
Author(s):  
Xia Xu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Zheng-Tang Liu ◽  
Qi-Jun Liu
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
Mechanical Stability ◽  
Elastic Anisotropy ◽  
Structural Parameters ◽  
Functional Theory ◽  
Text Structures ◽  
Structure Density

In this paper, the structural, electronic, elastic, mechanical and optical properties of monoclinic [Formula: see text] are studied using the first-principles density functional theory (DFT). The calculated structural parameters are consistent with the experimental data. The elastic constants of [Formula: see text] structures are calculated, indicating that [Formula: see text] shows mechanical stability and elastic anisotropy. According to the [Formula: see text] and Poisson’s ratio, monoclinic [Formula: see text] shows a brittle manner. The energy band structure, density of states, charge transfers and bond populations are given. And the band structure shows that the material is a metal conductor. Moreover, the optical properties and optical anisotropy of [Formula: see text] are shown and analyzed.

BAND STRUCTURE, HARDNESS, THERMODYNAMIC AND OPTICAL PROPERTIES OF SUPERCONDUCTING Nb2AsC, Nb2InC AND Mo2GaC

2013 ◽  
Vol 02 (02) ◽  
pp. 1350007 ◽  
Author(s):  
M. A. HADI ◽  
M. S. ALI ◽  
S. H. NAQIB ◽  
A. K. M. A. ISLAM
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Vickers Hardness ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Population Analysis ◽  
Debye Model ◽  
Electronic Band ◽  
Specific Heats ◽  
First Time

First-principles investigation of the geometry, electronic band structure, Vickers hardness, thermodynamic and optical properties of three superconducting MAX compounds Nb 2 AsC , Nb 2 InC and Mo 2 GaC have been carried out by the plane-wave pseudopotential method based on density functional theory (DFT) implemented in the CASTEP code. The theoretical Vickers hardness has been studied by means of Mulliken bond population analysis and electronic densities of states. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats and thermal expansion coefficient of the three 211 MAX phases are derived from the quasi-harmonic Debye model with phononic effect for the first time. Furthermore, all the optical properties are determined and analyzed for the first time for two different polarization directions. The theoretical findings are compared with relevant experiments (where available) and the various implications are discussed in details.

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.

Full potential linear augmented plane wave calculations of Electronic and Optical properties in ZnO

2016 ◽  
pp. 3298-3311
Author(s):  
M. Benkraouda ◽  
N. Amrane
Keyword(s):  
Zinc Oxide ◽  
Optical Properties ◽  
Band Structure ◽  
Plane Wave ◽  
Density Functional ◽  
Dielectric Constants ◽  
Oxide Semiconductor ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Electronic And Optical Properties

          In this work we present self-consistent calculations for the electronic and optical properties of Zinc oxide. A theoretical investigation of the electronic properties (band structure, density of charge and contour map) and optical properties (refractive index, absorption coefficient, dielectric constants and reflectivity) of Zinc oxide semiconductor ZnO. A full-potential linearized augmented plane-wave (FPLAPW) method was used within the density functional theory (DFT) along with the generalized gradient approximation (GGA96) exchange correlation potential. The results are compared with the experimental data available and some other theoretical work. We found that the GGA approximation yields only a small improvement to the band gap, however, if we allow for a rigid shift of the band structure, the so-called scissor’s operator, the optical properties are excellently reproduced.

Modified Becke–Johnson (mBJ) exchange potential investigation of the optoelectronic properties of XThO3(X = Sa, Sr and Ba)

2019 ◽  
Vol 08 (01) ◽  
pp. 1850029
Author(s):  
Y. Benaissa Cherif ◽  
A. Labdelli ◽  
A. Boukortt ◽  
H. Abbassa ◽  
D. Aimouch ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Band Gap Energy ◽  
Exchange Potential ◽  
Cubic Phase ◽  
Full Potential ◽  
The Best Approximation ◽  
State Band ◽  
First Time

The electronic structure and optical properties of [Formula: see text], [Formula: see text] and [Formula: see text] in cubic perovskite structure are calculated using a density functional theory with full-potential linearized augmented plane wave (FP-LAPW) method. In this study, we have used the approximations LDA, GGA and mBJ, with mBJ the best approximation to get the band gap energy. This study is conducted through five stages: (1) We have started by optimizing the lattice parameters to find the basic state of each component (2) We have calculated electronic properties such as density of state, band structure, charge density (3) and based on the band structure we have also calculated the optical properties as dielectric function, absorption coefficient, refractive index, reflectivity and optical conductivity to discuss the different transitions and the new peaks. The mechanical (4) and thermodynamic (5) behavior was discussed for the first time for [Formula: see text] and [Formula: see text] in the cubic phase, in terms of elastic constants, and their related parameters, such as Young’s modulus, shear modulus and Poisson’s ratio. Our results show that [Formula: see text] has a stable ductile trait that makes it effective for high temperature electronic applications. As a result, the various new peaks in the wide UV region due to the transition of electrons confirm the application of [Formula: see text]([Formula: see text], Sr and Ba) in the field of optoelectronic devices.

scholarly journals The effect of pressure on structural, stability, electronic, and optical properties of hydrogenated silicene: A first-principle study

2021 ◽  
Author(s):  
V Kumar ◽  
R. Santosh
Keyword(s):  
Optical Properties ◽  
Binding Energy ◽  
External Pressure ◽  
Optical Parameters ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
External Pressures ◽  
The Stability ◽  
First Time ◽  
Good Agreement

Abstract The structural, electronic, and optical properties of hydrogenated silicene have been studied under different pressures using first-principle calculations. The binding energy and band structure have been calculated for two stable structures: Chair (C-) and Boat (B-) in the range of 0–21 GPa external pressure. The behavior of stability and energy bandgap have been analyzed under different external pressures. The stability has been verified using binding energy and phonon data. The C- and B- structures have zero bandgaps at 21 GPa and become unstable. The optical properties of B-configuration have been studied in the energy range of 0–20 eV. Five optical parameters such as conductivity threshold (σth), dielectric constant ε(0), refractive index n(0), birefringence Δn(0) and plasmon energy (ħωp) have been calculated for the first time under different pressures. The calculated values are in good agreement with the reported values at 0 GPa.

scholarly journals Structural, Electronic and Optical Properties of InAs Phases: By GGA-PBG and GGA-EV Approximations

2017 ◽  
Vol 41 (3) ◽  
pp. 172-182
Author(s):  
Leila Sohrabi ◽  
Arash Boochani ◽  
S. Ali Sebt ◽  
S. Mohammad Elahi
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Photonic Devices ◽  
Optical Parameters ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Direct Band ◽  
Electronic Band Gap

Structural, electronic and optical properties of InAs are investigated in the zinc-blende (ZB), rock-salt (RS) and wurtzite (WZ) phases using the full potential linearised augmented plane wave method in the framework of density functional theory (DFT). The electronic band gap of the ZB and WZ phases are improved and in good agreement with experiments by GGA-EV approximation. This compound has a direct band gap in the ZB and WZ phases in point at the centre Brillouin zone and in the RS phase the conduction band crosses towards the valence band and has metallic behaviour. Also, the optical parameters such as the real and imaginary parts of epsilon, energy loss, and the refraction and reflection indices of all the phases are calculated and compared. The calculated optical properties of InAs have promising applications such as the design of optoelectronic and photonic devices.

ELECTRONIC, MECHANICAL AND OPTICAL PROPERTIES OF Si3P4 AND Ge3P4: AN AB INITIO STUDY

2010 ◽  
Vol 24 (28) ◽  
pp. 5487-5494 ◽  
Author(s):  
GOBINDA GOPAL KHAN ◽  
S. J. CLARK ◽  
N. R. BANDYOPADHYAY
Keyword(s):  
Optical Properties ◽  
Shear Modulus ◽  
Vickers Hardness ◽  
Density Functional ◽  
Optical Parameters ◽  
Functional Formalism ◽  
Electronic Band ◽  
Group V ◽  
Absorption Energy ◽  
Electronic Band Structures

First principles total energy calculations within the density functional formalism have been used to investigate the electronic, mechanical, and optical properties of pseudocubic- Si 3 P 4 and Ge 3 P 4. Considering the technological importance of the Si/Ge -Group-V elements, we have concentrated mainly on the comparatively less studied, but energetically more favorable pseudocubic- Si 3 P 4 and Ge 3 P 4 structures of the Si and Ge phosphides. We find that the electronic band structures show that pseudocubic- Si 3 P 4 and Ge 3 P 4 are both indirect band semiconductors with very low density functional band gaps of 0.24 eV and 0.13 eV, respectively. We also calculate mechanical properties of the materials, such as the bulk modulus, elastic constants, shear modulus, and Vickers hardness of the two phosphides. We find that the bulk and shear modulus of pseudocubic- Si 3 P 4 and Ge 3 P 4 are 76.18 GPa and 58.37 GPa, and 59.99 GPa and 46.92 GPa, respectively. Pseudocubic- Si 3 P 4 and Ge 3 P 4 have low Vickers hardness, nearly 18.88 and 16.86 GPa, respectively. Moreover, optical parameters, including dielectric function, refractive index, optical absorption, energy loss function, and plasma frequency are also studied.

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