First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases

AbstractFirst principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal phases have been considered in our calculation. The calculated structural parameters are slightly larger than the experimental values. The band structures show that Y3Fe5O12 in cubic and trigonal phases have direct band gaps of 0.65 and 0.17 eV. The calculations of dielectric function, absorption, extinction coefficient, refractive index, energy loss function and reflectivity are presented.

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Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study

International Journal of Modern Physics B ◽

10.1142/s0217979218501680 ◽

2018 ◽

Vol 32 (14) ◽

pp. 1850168 ◽

Cited By ~ 5

Author(s):

M. Arshad Javid ◽

Zafar Ullah Khan ◽

Zahid Mehmood ◽

Azeem Nabi ◽

Fayyaz Hussain ◽

...

Keyword(s):

Refractive Index ◽

Optical Properties ◽

Lithium Niobate ◽

Dielectric Function ◽

Lithium Niobate Crystal ◽

Structural Parameters ◽

Dft Method ◽

Bandgap Energy ◽

Electronic And Optical Properties ◽

Experimental Values

In the present work, first-principles calculations were performed to obtain the structural, electronic and optical properties of lithium niobate crystal using two exchange-correlation functionals (GGA-PBE and TB-mBJ). The calculated structural parameters were very close to the experimental values. TB-mBJ functional was found to be good when compared to LDA and GGA functionals in case of bandgap energy of 3.715 eV of lithium niobate. It was observed that the upper valence and lower conduction bands consist mainly the O-2p and Nb-4[Formula: see text] states, respectively. Furthermore, calculations for real and imaginary parts of frequency-dependent dielectric function [Formula: see text] of lithium niobate crystal were performed using TD-DFT method. The ordinary refractive index n[Formula: see text], extraordinary refractive index n[Formula: see text], its birefringence and absorption peaks in imaginary dielectric function [Formula: see text] were also calculated.

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Study of Electronic and Optical Properties of PbS

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.476-478.1154 ◽

2012 ◽

Vol 476-478 ◽

pp. 1154-1158

Author(s):

Jin Ju Du ◽

Wei Li

Keyword(s):

Refractive Index ◽

Optical Properties ◽

Absorption Coefficient ◽

First Principles ◽

Narrow Band ◽

Energy Band Structure ◽

First Principles Calculations ◽

Density Of State ◽

Reflectivity Spectrum ◽

Electronic And Optical Properties

The electronic and optical properties of the lead sulfide are studied using first-principles calculations. The energy band structure and density of state of PbS are calculated. The results suggest that PbS exhibit a narrow band gap. The Mulliken analysis shows that the Pb-S bond is ionic. The dielectric function, absorption coefficient, reflectivity spectrum, refractive index and extinction coefficient are calculated for radiation up to 35eV. We have show that S (3p) electrons states and Pb (6p) electrons states play an important role in these transitions.

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Electronic and optical properties of Ba(1-x)Ca(x) TiO3 and Ba(1-x)Sr(x)TiO3

OAJ Materials and Devices ◽

10.23647/ca.md20182004 ◽

2018 ◽

Vol 3 (1) ◽

Author(s):

A. Belaaraj ◽

O. Tahiri ◽

S. Kassou ◽

R. El Mrabet

Keyword(s):

Optical Properties ◽

First Principles ◽

Density Functional ◽

Low Energy ◽

Band Gaps ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Densities Of States ◽

Indirect Band Gap

The effect of Ca and Sr-doping on the structural electronic and optical properties of the cubic Ba1-xCaxTiO3 and Ba1-xSrxTiO3 (x=0.4, 0.6) mixed crystals was investigated using first-principles calculations based on density functional theory (DFT). The calculated band structures based on the optimized geometry of the cell for the solid solutions show an indirect band gap character at M-points, with low energy dispersion along height symmetry directions in the Brillouin zone. The band gaps increase with Ca and Sr concentrations. The total and partial densities of states were analyzed to examine the contribution of different orbitals to the maximum of valence band and the minimum of the conduction band. The optical properties such as reflectivity, energy loss, refractive index and extinction coefficient were studied. #DFT_calculations #band_gap #density_of_states #optical_properties

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Electronic and optical properties of Janus Monolayers MoXB2(X=S,Se): First-principles prediction

The European Physical Journal Applied Physics ◽

10.1051/epjap/2021210007 ◽

2021 ◽

Author(s):

Qingwen Lan ◽

Changpeng Chen ◽

Tian Qin

Keyword(s):

Optical Properties ◽

Band Gap ◽

First Principles ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Direct Band Gap ◽

Direct Band ◽

Indirect Band Gap ◽

The Stability ◽

Optical Calculation

By means of comprehensive first-principles calculations, we studied the geometric structure, the stability and electronic properties of the new two-dimensional(2D) Janus MoXB2(X=S, Se) monolayers. Our calculations demonstrated that the predicted Janus MoXB2 monolayers are all stable semiconductors with direct band gap. In this paper, we focus on impacts upon the electronic and optical properties of the MoXB2 monolayers under the different biaxial strains. With the compressive stress increases, the MoXB2 monolayers would become indirect band gap semiconductors, and then behave as semimetal. While under tensile strain, MoXB2 still maintain direct band gap. In addition, the optical calculation shows that biaxial strain leads to blue shifts in the optical absorption and reflectivity. The result indicates that MoXB2 may be promised nano candidate materials in optoelectronic devices.

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First Principles Calculations of Optical Properties of Cu3N and Cu4N

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.150-151.1290 ◽

2010 ◽

Vol 150-151 ◽

pp. 1290-1293 ◽

Cited By ~ 1

Author(s):

Jian Gang Niu ◽

Wei Gao ◽

Xiao Ping Dong ◽

Li Guan ◽

Fei Xie

Keyword(s):

Optical Properties ◽

Density Of States ◽

First Principles ◽

First Principles Calculations ◽

Absorption Coefficients ◽

Calculated Density ◽

Extinction Coefficients ◽

Electronic And Optical Properties ◽

Experimental Values

First-principles calculations were performed to study the electronic and optical properties of Cu3N and Cu4N. The calculated density of states show that Cu3N is a semiconductor with a 0.5ev gap while Cu4N is metallic. The dielectric functions, absorption coefficients, refractive coefficients and extinction coefficients of Cu3N and Cu4N were obtained and compared with some experiment results. It shows the calculated results agree well with the experimental values.

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The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

Results in Physics ◽

10.1016/j.rinp.2021.103827 ◽

2021 ◽

Vol 21 ◽

pp. 103827

Author(s):

Jianrong Wang ◽

Weibin Zhang ◽

Qingfeng Wu ◽

Shufang Gao ◽

Yuanyuan Jin ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculations ◽

Electronic And Optical Properties

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First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽

10.1039/d1ra04534b ◽

2021 ◽

Vol 11 (42) ◽

pp. 26432-26443

Author(s):

Chol-Hyok Ri ◽

Yun-Sim Kim ◽

Un-Gi Jong ◽

Yun-Hyok Kye ◽

Se-Hun Ryang ◽

...

Keyword(s):

Optical Properties ◽

Water Splitting ◽

Potassium Iodide ◽

Solid Solutions ◽

First Principles ◽

Lead Free ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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