Structural, electronic, and optical properties of polyacetylene from a total-energy local-density molecular-cluster approach

1989 ◽  
Vol 40 (9) ◽  
pp. 6277-6284 ◽  
Author(s):  
L. Ye ◽  
A. J. Freeman ◽  
D. E. Ellis ◽  
B. Delley
Keyword(s):  
Optical Properties ◽  
Total Energy ◽  
Local Density ◽  
Molecular Cluster ◽  
Cluster Approach ◽  
Electronic And Optical Properties

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.

Structural Electronic and Optical Properties of MgO, CaO and SrO Binary Compounds: Comparison Study

2016 ◽  
Vol 257 ◽  
pp. 123-126 ◽  
Author(s):  
Salima Labidi ◽  
Jazia Zeroual ◽  
Malika Labidi ◽  
Kalthoum Klaa ◽  
Rachid Bensalem
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Alternative Form ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic And Optical Properties ◽  
Optical Dielectric Constant ◽  
Reported Data

First-principles calculations for electronic and optical properties under pressure effect of MgO, SrO and CaO compounds in the cubic structure, using a full relativistic version of the full-potential augmented plane-wave (FP-LAPW) method based on density functional theory, within the local density approximation (LDA) and the generalized gradient approximation (GGA), have been reported. Furthermore, band structure calculations have been investigated by the alternative form of GGA proposed by Engel and Vosko (GGA-EV) and modified by Becke-Johnson exchange correlation potential (MBJ-GGA). All calculated equilibrium lattices, bulk modulus and band gap at zero pressure are find in good agreement with the available reported data. The pressure dependence of band gap and the static optical dielectric constant are also investigated in this work.

scholarly journals Density Functional Study of Electronic and Optical Properties of Ternary Mixed Chalcogenides Topological Insulators

2016 ◽  
Vol 846 ◽  
pp. 599-606
Author(s):  
Alhassan Shuaibu ◽  
Md Mahmudur Rahman ◽  
Hishamuddin Zainuddin ◽  
Zainal Abdib Talib
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Topological Insulators ◽  
Local Density ◽  
Refraction Index ◽  
Functional Study ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Conductivity Function ◽  
Energy Dependent

This paper presented a theoretical study of structural, electronic, and optical properties of the ternary mixed chalcogenides Topological Insulators with a formula M2X2Y (M = Bi, X = Te and Y= Se, S) using density functional theory (DFT) within the local density approximation (LDA). From the calculation, we have evaluated the bulk modulus and its corresponding pressure derivatives of these compounds. The linear photon-energy dependent of dielectric functions, some optical properties such as reflectivity, refraction index, conductivity function, and energy-loss spectra, have also been obtained and analyzed within the electronic band structures and density of states of these compounds.

EFGs on Surfaces – Experiment and Theory

2002 ◽  
Vol 57 (6-7) ◽  
pp. 544-556 ◽  
Author(s):  
Bengt Lindgren
Keyword(s):  
Metal Surfaces ◽  
Perturbed Angular Correlation ◽  
Local Density ◽  
Molecular Cluster ◽  
Density Approximation ◽  
Cluster Approach ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Discrete Variational Method ◽  
Time Differential

Experimental and calculated electric field gradients (EFG) on various probe atoms at different sites on metal surfaces, are reviewed. The calculations are based on the discrete variational method (DVM) molecular/cluster approach within the local density approximation and the experimental data are mostly obtained with the time differential perturbed angular correlation (TDPAC)method. Recent observations of an increasing EFGwith temperature for adsorbed Se on (111) metal surfaces are explained as due to an outward probe relaxation, resulting in an increased EFG. This means that positive EFGs at (111) sites increase whereas negative EFGs at (001) surfaces reduce inmagnitude. Previously unpublished results for various Cd-probe sites at Pd(110) are also discussed in detail

Ab initio study of oxygen vacancy effects on electronic and optical properties of NiO

MRS Advances ◽  
2016 ◽  
Vol 1 (37) ◽  
pp. 2617-2622 ◽  
Author(s):  
John Petersen ◽  
Fidele Twagirayezu ◽  
Pablo D. Borges ◽  
Luisa Scolfaro ◽  
Wilhelmus Geerts
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Optical Transition ◽  
Energy Levels ◽  
Density Functional Theory Calculations ◽  
Local Density Of States ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
O Vacancy

ABSTRACTDensity Functional Theory calculations of electronic and optical properties of NiO, with and without O vacancies, are the focus of this work. Two bands, one fully occupied and the other unoccupied, induced by an O vacancy, are found in the gap. These energy levels are identified and analyzed by means of a local density of states (LDOS) calculation, and notable crystal field splitting can be seen. The real and imaginary parts of the dielectric function are calculated, and an additional optical transition can be seen at lower energy, which can be attributed to the O vacancy induced state in the band gap.

scholarly journals Prediction of electronic and optical properties for Zn1-xCdxSeyTe1-y quaternary alloys: First-principles study

2021 ◽  
Vol 67 (4 Jul-Aug) ◽  
pp. 041001
Author(s):  
K. Benchikh ◽  
M. Benchehima ◽  
H. A. Bid ◽  
A. Chabane Chaouche
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Local Density ◽  
Quaternary Alloy ◽  
Full Potential ◽  
Generalized Gradient ◽  
Quaternary Alloys ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory

In the present work, the density functional theory (DFT) was performed for the investigation of the structural, electronic and optical properties of the Zn1-xCdxSeyTe1-y quaternary alloys using the full potential linearized augmented plane wave (FP-LAPW) method. For the calculations of the structural properties we have used the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBEsol). On other hand, the electronic properties have been computed within the local density approximation (LDA) in adding to the Tran-Blaha modified Becker-Johnson (TB-mBJ) approach. Our results indicate that the lattice constant, as well as the bulk modulus and the energy gap for the Zn1-xCdxSeyTe1-y quaternary show almost linear variations on the concentration x (0.125≤x≤0.875). In addition, the simulated band structures for theZn1-xCdxSeyTe1-y quaternary exhibits a direct-gap for all concentrations. Moreover, low bowing parameters are observed. Also, some interesting optical properties such as dielectric constant, refractive index, extinction coefficient, absorption coefficient and reflectivity have been calculated by using the TB-mBJ method.  The results of our computations shows that theZn1-xCdxSeyTe1-y quaternary alloy is a promissing candidate for optoelectronic applications. It is noteworthy that the present work is the first theoretical study of the quaternary of interest using the FP-LAPW calculations.

First-principles calculations to investigate structural, electronic and optical properties of (ZnSe)n/(ZnTe)n superlattices

2020 ◽  
Author(s):  
Messaoud Caid
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Correlation Energy ◽  
Local Density ◽  
Full Potential ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Lmto Method ◽  
Binary Compounds

An investigation into the structural, electronic and optical properties of superlattices(SLs) (ZnSe)n/(ZnTe)n was conducted using first principles calculations based on density functional theory (DFT). The total energies were calculated within the full-potential linear muffin-tin orbital (FP-LMTO) method augmented by a plane-wave basis (PLW), implemented in LmtART 7.0 code. The effects of the approximations to the exchange-correlation energy were treated by the local density approximation (LDA). The ground state properties of (ZnSe)n/(ZnTe)n binary compounds are determined and compared with the available data. It is found that the superlattice (n-n: 1-1, 2-2 and 3-3) band gaps vary depending on the layers used. The optical constants, including the dielectric function ε(w), the refractive index n(w) and the reflectivity R(w), are calculated for radiation energies up to 35eV.

Topological band order, structural, electronic and optical properties of XPdBi (X = Lu, Sc) compounds

2016 ◽  
Vol 30 (14) ◽  
pp. 1650159 ◽  
Author(s):  
M. Narimani ◽  
Z. Nourbakhsh
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Generalized Gradient ◽  
Linear Coefficient ◽  
Electronic And Optical Properties ◽  
Effect Of Pressure ◽  
The Density Functional Theory ◽  
Band Inversion ◽  
Inversion Strength

In this paper, the structural, electronic and optical properties of LuPdBi and ScPdBi compounds are investigated using the density functional theory by WIEN2K package within the generalized gradient approximation, local density approximation, Engel–Vosco generalized gradient approximations and modified Becke–Johnson potential approaches. The topological phases and band orders of these compounds are studied. The effect of pressure on band inversion strength, electron density of states and the linear coefficient of the electronic specific heat of these compounds is investigated. Furthermore, the effect of pressure on real and imaginary parts of dielectric function, absorption and reflectivity coefficients of these compounds is studied.

Electronic structure and optical properties of Ag-doped SnO2 nanoribbons

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 41819-41824 ◽  
Author(s):  
Bao-Jun Huang ◽  
Feng Li ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
Pei-Ji Wang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Tin Dioxide ◽  
Energy Calculation ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
Total Energy Calculation ◽  
Spin Polarized

Structural, electronic and optical properties have been calculated for Tin dioxide nanoribbons (SnO2 NRs) with both zigzag and armchair shaped edges by first principle spin polarized total energy calculation.

ELECTRONIC AND OPTICAL PROPERTIES OF BaO, BaS, BaSe, BaTe AND BaPo COMPOUNDS UNDER HYDROSTATIC PRESSURE

2009 ◽  
Vol 23 (26) ◽  
pp. 3065-3079 ◽  
Author(s):  
S. DRABLIA ◽  
H. MERADJI ◽  
S. GHEMID ◽  
N. BOUKHRIS ◽  
B. BOUHAFS ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dielectric Function ◽  
Imaginary Part ◽  
Density Functional ◽  
Energy Gap ◽  
Electronic Band Structure ◽  
Local Density ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties

We have performed first-principle full-potential (linear) augmented plane wave plus local orbital calculations (FP-L/APW + l0) with density functional theory (DFT) in local density approximation (LDA) and generalized gradient approximation (GGA), with the aim to determine and predict the electronic and optical properties of rocksalt BaO , BaS , BaSe , BaTe and BaPo compounds. First we present the main features of the electronic properties of these compounds, where the electronic band structure shows that the fundamental energy gap is indirect (Γ–X) for all compounds except for BaO which is direct (X–X). The different interband transitions have been determined from the imaginary part of the dielectric function. The real and imaginary parts of the dielectric function and the reflectivity are calculated. We have presented the assignment of the different optical transitions existing in these compounds from the imaginary part of the dielectric function spectra with respect to their correspondence in the electronic band. We have also calculated the pressure and volume dependence of the optical properties for these compounds.

Sign in / Sign up

Export Citation Format

Share Document