GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO<sub>3</sub> compound with spin–orbit coupling

Chettri, Sandeep; P., D.; Shankar, A.; Khenata, R.; Ghimire, Madhav Prasad; Thapa, R. K.; Omran, S. Bin

doi:10.1142/s0217979216500788

Cited by 27 publications

(13 citation statements)

References 52 publications

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“…50 In sum, the current behavior of refractive index tells us the suitability of studied compound for the manufacturing of optical devices such as waveguides, detectors, photonic crystals and solar cells. 51 Depicted curves of reflectivity R(ω) in Figure 7D reveals the reflection capability of incident photon from the studied compound. The relation for the calculation of R(ω) is given by:…”

Section: Optical Propertiesmentioning

confidence: 99%

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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The structural, electronic, magnetic, optical and thermoelectric properties of anti-fluorite Cs 2 NbI 6 were investigated using full potential augmented plane wave method of density functional theory. Structurally, Cs 2 NbI 6 was found to be cubic in ground state from values of tolerance factor (1.04) and formation energy (−22.3 eV). While, it's ferromagnetic nature was predicted from volume optimization process. In spin down channel, the compound was explored as indirect band gap (E g(Γ-X) = 1.97 eV) semiconductor, while it changes to metallic in upper spin channel. Nb-d and I-p states were exposed as the main cause of spin dependent electronic nature (half-metallicity). The origin of magnetism in Cs 2 NbI 6 was explained on basis of crystal field theory. The calculated magnetic moment (1.001 μ B) was found in reasonable agreement with experimental value. The optimum absorption and optical conductivity spectra in semiconductor state explored Cs 2 NbI 6 as suitable for optoelectronic devices. Furthermore, the transport properties were calculated using BoltzTrap code. The nature of carriers was predicted as n type from negative values of Seebeck coefficients. Where, the figure of merit (ZT) was found to increase up to 0.85 at 900 K. The present work not only explores Cs 2 NbI 6 as potential optoelectronic and thermoelectric material, but can also inspire more experimental research on this important compound.

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Section: Optical Propertiesmentioning

confidence: 99%

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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“…The interaction of the incident electromagnetic redactions with the atoms is considered as an optical response of a compound, which can be expressed by dielectric function

ε ((), ω) = ε_{1} ((), ω) + {ιε}_{2} ((), ω) .

The real ε 1 ( ω )and complex parts part ε 2 ( ω )of dielectric function for materials in cubic symmetry can be computed by

ε_{2} ((), ω) = \frac{8}{2 {πω}^{2}} \sum_{n n^{'}} \int_{BZ} {|P_{n n^{'}} (k)|}^{2} \frac{{italicds}^{k}}{\nabla ω_{n n^{'}} ((), k)},

ε_{1} ((), ω) = 1 + \frac{2}{π} P \int_{0}^{\infty} \frac{ω^{'} ε_{2} ((), ω^{'})}{{ω^{'}}^{2} - ω^{2}} d ω^{'},

where

∣ p_{n n^{'}} ((), k) ∣

represents the matrix dipole in the middle of the final and initial states, S k is constant known as surface energy,

ω_{n m^{'}}

is the difference of energy between finals and initial states, while P is the principal component of integral.…”

Section: Resultsmentioning

confidence: 99%

“…The refractive behavior of a material can be described by the refractive index n ( ω ).The knowledge of the n ( ω ) (Equation ) is important for its use in optical devices such as photonic crystals, waveguides, solar cells, and detectors

n ((), ω) = {[\frac{ε_{1} (ω)}{2} + \frac{\sqrt{{ε^{2}}_{1} ((), ω) + {ε^{2}}_{2} ((), ω)}}{2}]}^{\frac{1}{2}} .

Figure C shows the zero frequency limit of n ( ω ) as 1.52 with SOC and 1.48 without SOC.…”

Section: Resultsmentioning

confidence: 99%

“…BoltzTraP uses the same optimized parameters used for calculating structural and electro‐optical properties to calculate the semi‐classical transport coefficients. The semiclassical transport theory uses the following relations for calculations of thermoelectric parameters

σ_{αβ} ((),, T, μ) = \frac{1}{Ω} \int \frac{1}{N} ([], \sum_{i, k} e^{2} τ_{k} v_{α} ((), i, \overset{k}{true}) v_{β} ((), i, \overset{k}{true})) \frac{δ ((), ε - ε_{i, k})}{δ ((), ε)} ([], \frac{- \partial f_{ο} (T, ε, μ)}{\partial ε}) italicdε,

S_{αβ} = \frac{1}{italiceT normalΩ σ_{αβ} ((),, T, μ)} \int σ_{αβ} ((), ε) ((), ε - μ) \times ([], \frac{- \partial f_{ο} (T, ε, μ)}{\partial ε}) italicdε,

κ = \frac{1}{e^{2}} {K_{B}}^{2} T \int ([], \sum_{i, k} e^{2} v_{α} v_{β} τ_{k}) ((), \frac{{(ε - μ)}^{2}}{K_{B} T}) ([], \frac{- \partial f_{ο} (T, ε, μ)}{\partial ε}) italicdε,

italicZT = \frac{S^{2} italicσT}{κ},

where N , υ α and υ β , α and β , e , Ω, τ k , μ , and f 0 are the number of k points, group velocities, tensors indices, charge on an electron, unit cell volume...…”

Section: Resultsmentioning

confidence: 99%

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A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl₃ halide perovskite

Ali

Alam

Ali

et al. 2019

Int J of Quantum Chemistry

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This first principles study explores the structural, electronic, optical, and thermoelectric properties of the CsTmCl3 halide perovskite using density functional theory. The structural and thermoelectric properties are calculated without considering the spin‐orbit coupling (SOC), while both the electronic and optical properties are calculated with and without the SOC effect. A comparison of the results obtained with and without SOC reveals that inclusion of the SOC effect reduces the band gap from 1.18 to 0.99 eV due to shifting of the Tm‐d states toward the Fermi level. However, direct nature of the band gap remains the same in both the cases. The effect of SOC on the optical properties is, however, only visible in shifting of the third characteristic peak to lower energies. Strong optical absorption in the visible and ultraviolet regions shows effectiveness of CsTmCl3 in the optical devices working in these regions. Moreover, the calculated transport properties reveal CsTmCl3 as a useful thermoelectric material at room temperature.

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“…The Generalized Gradient Approximation (GGA) and modified Becke‐Johnson (mBJ) were used for calculation of the exchange correlation potentials , . The mBJ functional was suitable for calculation of the precise bandgaps for semiconductor materials . The electronic configuration of CdGa 2 S 4 consists of the strongly correlated Cd and Ga‐3d states.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

Aliabad

Vaezi

Basirat

et al. 2017

Zeitschrift anorg allge chemie

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The electronical and optical properties of CdGa 2 S 4 under high pressures were studied using the full potential linearized augmented plane wave (FP-LAPW) method within the GGA and mBJ exchange correlation potentials from 0.0 to 16.92 GPa. The obtained results show that the lattice constants, bandgap values, and optoelectronic properties are sensitive to applied external pressures. The mBJ results indicate that the bandgap increases and the static dielectric con-* Dr. H. A. Rahnamaye Aliabad 839 stants decrease with increasing the pressure. The two none zero dielectric tensor components show considerable anisotropy between the perpendicular and parallel components. The maximum absorption for x direction in all pressures takes place in vacuum UV region. Also, the plasma frequency shifts to the higher energies with increasing the pressure for application in optical devices. The calculated results by mBJ are in close agreement with the experimental values.

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GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO₃ compound with spin–orbit coupling

Cited by 27 publications

References 52 publications

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl₃ halide perovskite

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

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GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO3 compound with spin–orbit coupling

Cited by 27 publications

References 52 publications

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl3 halide perovskite

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa2S4 by DFT Approaches

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Product

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About

GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO₃ compound with spin–orbit coupling

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl₃ halide perovskite

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches