First principles calculation of optical properties of BaWO4: A study by full potential method

2010 ◽  
Vol 405 (21) ◽  
pp. 4530-4535 ◽  
Author(s):  
Mohit Tyagi ◽  
S.G. Singh ◽  
A.K. Chauhan ◽  
S.C. Gadkari
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Potential Method ◽  
First Principles Calculation ◽  
Full Potential

scholarly journals First-Principles Calculation of Optoelectronic Properties of Antimony Sulfides Thin Film

2019 ◽  
pp. 1-10
Author(s):  
A. B. Suleiman ◽  
A. S. Gidado ◽  
Abdullahi Lawal
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Optical Properties ◽  
Solar Cell ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Full Potential ◽  
Absorbing Layer ◽  
Optical Behavior

Antimony sulfide (Sb2S3) thin film have received great interests as an absorbing layer for solar cell technology. Electronic and optical properties of Sb2S3 thin films were studied by first principles approach. Highly accurate full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) as implemented in WIEN2k package. The simulated film is in the [001] direction using supercell method with a vacuum along z-direction so that slab and periodic images can be treated independently. The calculated values of indirect band gaps of Sb2S3 for various slabs were found to be 0.568, 0.596 and 0.609 eV for 1, 2 and 4 slabs respectively. This trend is consistent with the experimental work where the band gap reduced when the thickness increased. Optical properties comprising of real and imaginary parts of complex dielectric function, absorption coefficient, refractive index was also investigated to understand the optical behavior of Sb2S3 thin films. From analysis of optical properties, it is clearly shown that Sb2S3 thin films have good optical absorption in the visible light and ultraviolet wavelengths, it is anticipated that these films can be used as an absorbing layer for solar cell and optoelectronic devices.

First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

2021 ◽  
Vol 67 (1 Jan-Feb) ◽  
pp. 7
Author(s):  
B. Bachir Bouiadjra ◽  
N. Mehnane ◽  
N. Oukli
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Scale Up ◽  
Energy Scale ◽  
First Principles Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Growth Axis

Based on the full potential linear muffin-tin orbitals (FPLMTO) calculation within density functional theory, we systematically investigate the electronic and optical properties of (100) and (110)-oriented (InN)/(GaN)n zinc-blende superlattice with one InN monolayer and with different numbers of GaN monolayers. Specifically, the electronic band structure calculations and their related features, like the absorption coefficient and refractive index of these systems are computed over a wide photon energy scale up to 20 eV. The effect of periodicity layer numbers n on the band gaps and the optical activity of (InN)/(GaN)n SLs in the both  growth axis (001) and (110) are examined and compared. Because of prospective optical aspects of (InN)/(GaN)n such as light-emitting applications, this theoretical study can help the experimental measurements.

First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

2011 ◽  
Vol 213 ◽  
pp. 483-486
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Xiao Tian Guo ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
First Principle ◽  
Substitutional Doping ◽  
Pseudo Potential ◽  
Mn Concentrations

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

Electronic and optical properties of hydrogen-terminated biphenylene nanoribbon：a first-principles study

2021 ◽  
Author(s):  
Hong Shen ◽  
Riyi Yang ◽  
Kun Xie ◽  
Zhiyuan Yu ◽  
Yuxiang Zheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
First Principles Study

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

Optical Properties of the High-Pressure Phases of SnO2: First-Principles Calculation

2010 ◽  
Vol 114 (2) ◽  
pp. 1052-1059 ◽  
Author(s):  
Yanlu Li ◽  
Weiliu Fan ◽  
Honggang Sun ◽  
Xiufeng Cheng ◽  
Pan Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
First Principles ◽  
First Principles Calculation

scholarly journals New MAX Phase Superconductor Ti2GeC: A First-principles Study

2013 ◽  
Vol 6 (1) ◽  
pp. 11-27 ◽  
Author(s):  
M. A. Hadi ◽  
M. Roknuzzaman ◽  
F. Parvin ◽  
S. H. Naqib ◽  
A. K. M. A. Islam ◽  
...  
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Fermi Surface ◽  
Vickers Hardness ◽  
First Principles ◽  
Elastic Anisotropy ◽  
Debye Model ◽  
First Principles Calculation ◽  
Max Phase ◽  
Specific Heats

This is the first DFT-based first-principles prediction of the detailed optical and thermodynamic properties, including Vickers hardness and Fermi surface of 211 MAX phase Ti2GeC for which superconductivity (Tc~ 9.5 K) was reported very recently. The calculated structural properties are in excellent agreement with experiments. Our results on elastic parameters indicate a slight elastic anisotropy and brittleness of the compound. The chemical bonding is seen to be a combination of covalent, ionic and metallic nature. The rather stronger covalent bonding is responsible for its high Vickers hardness of 11.6 GPa. The investigated Fermi surface is formed mainly by the low-dispersive bands, which should be responsible for the presence of superconductivity in Ti2GeC. All the optical properties are evaluated and analyzed for two different polarization directions of incident photon. The temperature and pressure dependence of primitive cell volume, thermal expansion coefficient, specific heats, bulk modulus, and Debye temperature of Ti2GeC are derived from the quasi-harmonic Debye model with phononic effect and the various implications are discussed in details.  Keywords: First-principles calculation; Vickers hardness; Optical properties; Thermodynamic properties. © 2014 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved. doi: http://dx.doi.org/10.3329/jsr.v6i1.16604 J. Sci. Res. 6 (1), 11-27 (2014)

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