An ab-initio study of electronic and optical properties of RhXO3 (X = Ga, Ag) perovskites

2022 ◽  
Author(s):  
Syed Awais Rouf ◽  
Muhammad Iqbal Hussain ◽  
Umair Mumtaz ◽  
Hafiz Tariq Masood ◽  
Hind Albalawi ◽  
...  
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Absorption Coefficient ◽  
Energy Loss ◽  
Ab Initio ◽  
Loss Function ◽  
Extinction Coefficient ◽  
Ab Initio Study ◽  
Band Formation ◽  
Optical Behavior

Abstract The ab-initio computations were performed to study the electronic and optoelectronic properties of RhXO3 (X = Ga, Ag) using WIEN2k code. The RhGaO3 has band gap of 2.29 eV, and the behavior of RhAgO3 metallic. The sub-TDOS of the studied materials revealed that rhodium and oxygen atoms have significant contributions in the valence band and conduction band formation of both materials. The silver cation is responsible for the reasonable peaks appearing at the Fermi level of RhAgO3, which demonstrated the conducting nature of RhAgO3. The dielectric functions, optical conductivity, energy loss function, absorption coefficient, refractive index, extinction coefficient, and reflectivity are computed for these materials to understand the optical behavior of the studied materials. The analysis of optical properties ensure the RhGaO3 is a promising material for optoelectronics while RhAgO3 has metallic nature.

First-principle studies of the optoelectronic properties of ASnF3 (A = Na, K, Rb and Cs)

2017 ◽  
Vol 31 (21) ◽  
pp. 1750148 ◽  
Author(s):  
Imad Khan ◽  
Nasir Shehzad ◽  
Iftikhar Ahmad ◽  
Zahid Ali ◽  
S. Jalali-Asadabadi
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Energy Loss ◽  
Ab Initio Calculations ◽  
Loss Function ◽  
Electron Transition ◽  
First Principle ◽  
Electronic Band ◽  
New Type ◽  
Electronic Band Structures

In this paper, we communicate a new type of Auger-free luminescence (AFL) compounds, alkali tin fluorides ASnF3 (A = Na, K, Rb and Cs). The luminescence in these compounds originates due to the electron transition from the top valence band (VB) of tin-[Formula: see text] orbital to the outermost core levels of halogen, i.e., halogen-[Formula: see text] orbital ([Formula: see text]-[Formula: see text] transitions). The AFL of these compounds is expected to be of L-type. Furthermore, the electronic band structures and optical properties such as dielectric functions, refractive index and energy loss function are also investigated using ab initio calculations.

Optoelectronic and Magnetic Properties of Eu2Si5N8: An Ab-initio Study

2015 ◽  
Vol 70 (11) ◽  
pp. 897-904
Author(s):  
Sikander Azam ◽  
Saleem Ayaz Khan ◽  
R. Khenata ◽  
G. Murtaza ◽  
S. Bin Omran ◽  
...  
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Energy Loss ◽  
Loss Function ◽  
Density Functional ◽  
Energy Gap ◽  
Optical Memory ◽  
Inorganic Materials ◽  
Coulomb Energy ◽  
Energy Loss Function

AbstractEu2Si5N8 is considered the most important compound in the development of inorganic materials with high potential and performance. Therefore, the electronic, magnetic and optical properties of Eu2Si5N8 are investigated here using density functional theory. The electronic interactions are described within the generalised gradient approximation, GGA+U (where U is the Hubbard Coulomb energy term). The calculated energy gap was 3.5 eV for the investigated compound, resulting in a direct band gap semiconductor. The optical constants, including the dielectric function, refractive index, absorption coefficient, reflectivity, and energy loss function were calculated for radiation up to 14 eV. The optical properties demonstrate that the main differences in absorption, reflectivity, energy-loss function and refractive index occur in the infrared and visible regions for the spin-up and spin-down states, which makes this material an excellent candidate for optical memory devices.

scholarly journals Effect of chemical ordering on optical properties of Fe3Si epitaxial films

2018 ◽  
Vol 185 ◽  
pp. 03014 ◽  
Author(s):  
Ivan Tarasov ◽  
Zakhar Popov ◽  
Maxim Visotin ◽  
Ivan Yakovlev ◽  
Sergey Varnakov
Keyword(s):  
Optical Properties ◽  
Energy Loss ◽  
Electron Energy ◽  
Loss Function ◽  
Optical Conductivity ◽  
Extinction Coefficient ◽  
Iron Silicide ◽  
Optical Characteristics ◽  
Chemical Ordering ◽  
Electron Energy Loss

Optical characteristics (electron energy loss function, optical conductivity σ, permittivity ε, refractive index n, extinction coefficient k, and absorption coefficient α) of a 30 nm thick epitaxial Fe3Si iron silicide films grown at different silicon substrate temperature (26, 100, 200, 300 ˚C) were determined within E = 0.74–6.46 eV photon energy range using spectroscopic ellipsometry technique. The experimental data are compared to the optical characteristics calculated in the framework of the density functional theory using the GGA–PBE approximation. Variations of the optical characteristics spectra are discussed from the point of view of chemical ordering of DO3 type crystal structure. It is asserted that the electron energy-loss function, optical conductivity and extinction coefficient of the Fe3Si iron silicide films undergo noticeable changes in different spectral ranges over the whole spectrum between 0.74 and 6.46 eV due to variation in the chemical order. Information on the effect of chemical ordering on the optical properties obtained here allows one to carry out quick qualitative analysis of Fe3Si film crystal quality during the synthesis procedures by ellipsometry method in situ.

scholarly journals Ab initio study of the electron energy loss function in a graphene-sapphire-graphene composite system

2017 ◽  
Vol 96 (7) ◽  
Author(s):  
Vito Despoja ◽  
Tijana Djordjević ◽  
Lazar Karbunar ◽  
Ivan Radović ◽  
Zoran L. Mišković
Keyword(s):  
Energy Loss ◽  
Ab Initio ◽  
Electron Energy ◽  
Loss Function ◽  
Composite System ◽  
Ab Initio Study ◽  
Energy Loss Function ◽  
Graphene Composite ◽  
Electron Energy Loss

scholarly journals The Effect of Thickness on Some Optical Properties of Sb2S3 Thin Films Prepared by Chemical Bath Deposition

2010 ◽  
Vol 7 (1) ◽  
pp. 168-173
Author(s):  
Baghdad Science Journal
Keyword(s):  
Thin Films ◽  
Dielectric Constant ◽  
Refractive Index ◽  
Optical Properties ◽  
Absorption Coefficient ◽  
Chemical Bath Deposition ◽  
Wavelength Range ◽  
Imaginary Part ◽  
Extinction Coefficient ◽  
Dielectric Constant Increase

Sb2S3 thin films have been prepared by chemical bath deposition on a glas sub Absorbance and transmittance spectra were recorded in the wavelength range (30-900) nm. The effects of thickness on absorption coefficient, reflectance, refractive index, extinction coefficient, real and imaginary parts of dielectric constant were estimated. It was found that the reflectivity, absorption coefficient , extinction coefficient, real part of dielectric constant and refractive index, all these parameters decrease as the thickness increased, while the imaginary part of the dielectric constant increase as the thickness increased.

scholarly journals Effect of Manganese Contain on the Optical Properties of CuO Thin Films

2016 ◽  
Vol 65 ◽  
pp. 37-42
Author(s):  
Wasmaa Abdulsattar Jabbar
Keyword(s):  
Thin Films ◽  
Refractive Index ◽  
Optical Properties ◽  
Absorption Coefficient ◽  
Copper Oxide ◽  
Extinction Coefficient ◽  
Energy Gap ◽  
Chemical Spray Pyrolysis ◽  
Chemical Spray ◽  
Uv Visible

Copper oxide prepared with various contains of Manganese by chemical spray pyrolysis. Some optical properties are studied from recording the absorption spectra via UV-Visible spectrophotometer in the range of 460-900 nm. The absorbance increased with increasing Mn-contain in the CuO thin films, and the absorption coefficient. Extinction coefficient and refractive index are decreased with increasing Mn-contain in the CuO thin films, also the energy gap shifted from 2 eV to 1.91 eV after 4%Mn additive.

scholarly journals Laser Induced Modification of the Optical Properties of Nano-ZnO Doped PVC Films

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Tagreed K. Hamad ◽  
Rahimi M. Yusop ◽  
Wasan A. Al-Taa’y ◽  
Bashar Abdullah ◽  
Emad Yousif
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Absorption Coefficient ◽  
Optical Conductivity ◽  
Extinction Coefficient ◽  
Energy Gap ◽  
Laser Energy ◽  
Casting Method ◽  
Refractive Index Increase ◽  
Transmission Energy

The effect of continuous CO2laser radiation on the optical properties of pure polyvinyl chloride and doped of ZnO nanoparticles with two different concentrations (10, 15%) has been investigated. All samples were prepared using casting method at room temperature. Optical properties (absorption, transmission, absorption coefficient, extinction coefficient, refractive index, and optical conductivity) of all films after CO2laser irradiated have been studied as a function of the wavelength in the range (200–800) nm for three energies (300, 400 and 500 mJ). It has been found that the transmission, energy gap, and refractive index increase with increasing laser energy. The values of absorption, Urbach energy, absorption coefficient, extinction coefficient, and optical conductivity were decreased.

Electronic structure and optical properties of CuWO4: An ab initio study

2012 ◽  
Vol 63 ◽  
pp. 163-167 ◽  
Author(s):  
M.V. Lalić ◽  
Z.S. Popović ◽  
F.R. Vukajlović
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

Study the Effect of Heat Treatment and Pressure on some the Optical Properties of the Pure PVA Nano Polymer

2021 ◽  
Vol 900 ◽  
pp. 16-25
Author(s):  
Tabarak Mohammed Awad ◽  
May A.S. Mohammed
Keyword(s):  
Heat Treatment ◽  
Dielectric Constant ◽  
Refractive Index ◽  
Optical Properties ◽  
Absorption Coefficient ◽  
Polyvinyl Alcohol ◽  
Complex Dielectric Constant ◽  
Different Temperatures ◽  
German Origin ◽  
Increasing Temperature

In this study, some optical properties were studied of the pure vinyl polyvinyl alcohol (PVA) nanopolymer (German origin). Under the influence of different temperatures and pressures of PVA. Where 25 samples were prepared for the purpose of conducting the research. Which studied the study of these samples was done by recording the absorbance and transmittance spectra of the wavelengths (200-900) nm. From them, absorbance, transmittance, reflectivity, absorption coefficient, refractive index, extinction coefficient, complex dielectric constant were calculated. At different temperatures (25,40, 80, 120, 160)°C. And with different pressures within the range (7.5,8,8.5,9,9.5) MPa. The results are that the permeability of the polymer (PVA) at different temperatures for each pressure decreases with increasing temperature, and that all other calculated optical properties increase with increasing temperature.

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