Ab initio study on optical properties of glycine sodium nitrate: a novel semiorganic nonlinear optical crystal

RSC Advances ◽  
2015 ◽  
Vol 5 (110) ◽  
pp. 90559-90569 ◽  
Author(s):  
M. Dadsetani ◽  
A. R. Omidi
Keyword(s):  
Sodium Nitrate ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Full Potential ◽  
Ab Initio Study ◽  
Nonlinear Optical Crystal ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method

The electronic structure, and linear and nonlinear optical susceptibilities of crystalline glycine-sodium nitrate (GSN) has been studied using the full potential linear augmented plane wave method within density-functional theory.

scholarly journals Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C3N4)

RSC Advances ◽  
2014 ◽  
Vol 4 (23) ◽  
pp. 11967-11974 ◽  
Author(s):  
A. H. Reshak ◽  
Saleem Ayaz Khan ◽  
S. Auluck
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Full Potential ◽  
Wave Method ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Linear And Nonlinear

The linear and nonlinear optical susceptibilities of AA and AB stacking of the carbon nitride polymorph were calculated using the all electron full potential linear augmented plane wave method based on density functional theory.

First Principle Investigation of Structural, Electronic and Optical Properties of Quaternary BxInyGa1−x−yN Compounds

SPIN ◽  
2020 ◽  
Vol 10 (04) ◽  
pp. 2050024 ◽  
Author(s):  
M’hamed Larbi ◽  
Ali Bentouaf ◽  
Abdelkader Bouazza ◽  
Bouharkat Mbarek ◽  
Brahim Aïssa
Keyword(s):  
Density Functional ◽  
Nonlinear Dependence ◽  
Full Potential ◽  
Quaternary Alloys ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Zinc Blende ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave

We report on our results obtained on the physical properties of BxInyGa[Formula: see text]N quaternary alloys in the zinc-blende phase that are thoroughly considered by the linearized augmented plane wave method, with a full potential within density functional theory, for different concentrations [Formula: see text] and [Formula: see text] as employed in the Wien2k code. We calculated the structural properties, including lattice constant [Formula: see text] and the bulk modulus [Formula: see text]. We computed as well the band structures, the dielectric constant and the refractive index of our quaternary alloys compounds. Finally, nonlinear dependence on the compositions [Formula: see text] and [Formula: see text] are investigated in-depth and still expecting for experimental confirmations. To the best of our knowledge, this is the first theoretical investigation of BxInyGa[Formula: see text]N alloy conducted to date.

Role of spin–orbit interaction on the nonlinear optical response of CsPbCO3F using DFT

2017 ◽  
Vol 19 (46) ◽  
pp. 31255-31266 ◽  
Author(s):  
E. Narsimha Rao ◽  
G. Vaitheeswaran ◽  
Ali H. Reshak ◽  
S. Auluck
Keyword(s):  
Density Functional ◽  
Orbit Interaction ◽  
Full Potential ◽  
Spin Orbit ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Spin Orbit Interaction ◽  
Plane Wave Method ◽  
The Density Functional Theory

We explore the effect of spin–orbit interaction (SOI) on the electronic and optical properties of CsPbCO3F using the full potential linear augmented plane wave method with the density functional theory (DFT) approach.

First-Principles Calculations and the Thermodynamics of Cementite

2010 ◽  
Vol 638-642 ◽  
pp. 3319-3324 ◽  
Author(s):  
Jae Hoon Jang ◽  
In Gee Kim ◽  
H.K.D.H. Bhadeshia
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Lattice Constants ◽  
Unit Cells ◽  
Linearized Augmented Plane Wave

Thermodynamic data for the substitution of silicon and manganese in cementite have been estimated using first-principles methods in order to aid the design of steels where it is necessary to control the precipitation of this phase. The need for the calculations arises from the fact that for silicon the data cannot be measured experimentally; manganese is included in the analysis to allow a comparison with its known behaviour. The calculations for Fe3C, (Fe11Si4c)C4, (Fe11Si8d)C4, (Fe11Mn4c)C4 and (Fe11Mn8d)C4 are based on the total energy all-electron full-potential linearized augmented plane-wave method within the generalized gradient approximation to density functional theory. The output includes the ground state lattice constants, atomic positions and bulk moduli. It is found that (Fe11Si4c)C4 and (Fe11Si8d)C4 have about 52 and 37 kJ greater formation energy when compared with a mole of unit cells of pure cementite, whereas the corresponding energy for (Fe11Mn4c)C4 and (Fe11Mn8d)C4 is less by about 5 kJ mol1. These results for manganese match closely with published trends and data; a similar comparison is not possible for silicon but we correctly predict that the solubility in cementite should be minimal.

Ab initio study of structural, electronic, magnetic and optical properties of Ti-doped ZnTe and CdTe

2014 ◽  
Vol 28 (11) ◽  
pp. 1450080 ◽  
Author(s):  
M. El Amine Monir ◽  
H. Baltache ◽  
G. Murtaza ◽  
R. Khenata ◽  
S. Bin Omran ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Structure Density ◽  
Linearized Augmented Plane Wave

The full potential linearized augmented plane wave method within the framework of density functional theory (DFT) is employed to investigate the structural, magnetic, electronic and optical properties of Ti -doped ZnTe and CdTe in the zinc blende phase. In this approach the local spin density approximation (LSDA) is used for the exchange-correlation (XC) potential. Results are provided for the lattice constant, bulk modulus, pressure derivative, magnetic moment, band structure, density of states and refractive indices. Our results are compared with other theoretical works and good agreement is shown.

scholarly journals First-principles calculations of antimony sulphide Sb2S3

2017 ◽  
Vol 13 (3) ◽  
Author(s):  
Afiq Radzwan ◽  
Rashid Ahmed ◽  
Amiruddin Shaari ◽  
Abdullahi Lawal ◽  
Ying Xuan Ng
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Metal Chalcogenides ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Linearized Augmented Plane Wave

The structural, electronic and optical  properties of Sb2S3 have been investigated  using full-potential linearized augmented plane wave method within density functional theory (DFT) framework, treating exchange-correlation potential with Engel-Vosko generalized gradient approximation (EV-GGA). Electronic properties calculations were performed  with and without taken into account the effects of spin-orbit coupling (SOC) . From our results we found that structural properties,density of states and band structure are in good agreement with experimental results.The effects of SOC and relativistic on electronic properties were found to be negligible. However, optical properties, namely, imaginary and real parts of dielectric function, reflectivity, absorption coefficient, refractive index, extinction coefficient and energy loss function were calculated and analyized.Optical gap of 1.61 eV proves that Sb2S3 metal chalcogenides is a promising material for solar cell device.

scholarly journals PECULIAR OPTICAL PROPERTIES OF Co2MnGa ALLOYS

2017 ◽  
Vol 24 (1&2) ◽  
pp. 1-6
Author(s):  
Joo Yull Rhee ◽  
Y.V. Kudryavtsev ◽  
K.W. Kim ◽  
Y.P. Lee
Keyword(s):  
Density Functional ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Strongly Correlated ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Arc Melting ◽  
The Density Functional Theory ◽  
Linearized Augmented Plane Wave

Co2MnGa alloy was prepared by the conventional arc-melting method. The optical conductivity (OC) spectrum of the alloy was measured by a rotating-analyzer spectroscopic ellipsometer. The OC spectrum was also calculated based on the electronic structure by using the full-potential linearized-augmented-plane-wave method within the local-spin-density approximation to the density-functional theory. The calculated OC spectrum does not agree well with the experimental one. Since the Co2MnGa alloy could be a strongly-correlated material, the so-called 'LDA+U' method was applied with U = 5.4 eV. The calculated OC spectrum using the 'LDA+U' method agrees very well with the experimental one. The inclusion of the onsite Coulombpotential during the self-consistent calculation significantly modifies the minorityspin Co and Mn 3d bands, resulting in a contraction of the energy gaps between states which are strongly involved in interband absorption peaks.

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