A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides ThPn (Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA + U Methods

Siddique, Muhammad Saboor; Rahman, Amin Ur; Iqbal, Azmat; Haq, Bakhtiar Ul; Azam, Sikander; Nadeem, Asif; Qayyum, Abdul

doi:10.1007/s10765-019-2572-7

Cited by 22 publications

(10 citation statements)

References 51 publications

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“…For the calculation of thermoelectrical properties of the compounds, we employed Semiclassical Boltzman transport theory 68 which is based on BoltzTrap code, 69 using local state densities and rigid band approximations. The Drude model of conductivity, within relaxation time approximation τ , is given in the form σ / τ . 70 For further detail on the computation of thermoelectrical properties, the interested readers are referred to Reference 67, (and references therein).…”

Section: Resultsmentioning

confidence: 99%

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Proposal of new stable ABC ₂ type ternary semiconductor pnictides K ₃ Cu ₃ P ₂ and K ₃ Ni ₃ P ₂

2020

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Summary The ABC2 type ternary semiconductors have attracted much attention owing to their increasing fundamental and technological interest in optoelectronic, thermoelectric and nuclear detector applications. In this paper, using first‐principles methods, we first time reported on structural, optoelectronic, and thermophysical properties of two newly designed ABC2 type ternary semiconductor pnictides namely, K3Cu3P2 and K3Ni3P2. For the comparative analysis of the properties derived from density‐functional‐theory, we employed the most accurate full‐potential linearized augmented plane wave method. To count for electronic correlation and exchange interactions in compounds K3Cu3P2 and K3Ni3P2, we employed modified‐Becke‐Johnson potential and generalized‐gradient‐approximation (GGA) subjected to Hubbard potential U in the form of GGA + U method, respectively. Both the compounds are found to be stable mechanically and thermodynamically, and hence could be synthesized. From the calculated electronic band structures we predict direct band gap semiconducting nature of the compounds with band gap values of order 1.7 eV (spin up)and 1.82 eV (spin down)for K3Ni3P2 and 1.8 eV for K3Cu3P2. The density of states revealed that Ni‐3d and Cu‐3d states contribute mainly in the valence band of the compounds, having moderate spin symmetry in up and down spin polarized states. The calculated optical band gap for K3Ni3P2 is 1.9 eV (spin up) and 1.88 eV (spin down); while for K3Cu3P2 it is 1.8 eV. The optical spectra also showed that the main peak occurred due to hybridization of Ni/Cu‐d states. The optical dispersive spectra exhibit that both materials are efficient absorbers of photons in the UV region. On the other hand, the value of reflectivity is low in IR to visible region, while strong reflectivity is observed in UV part of the spectrum. To investigate the magnetic nature, the computed cell magnetic moment for K3Ni3P2 is 3.0 μB. As such, these materials are suitable in thermophysical and optoelectronic devise applications.

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Section: Resultsmentioning

confidence: 99%

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Proposal of new stable ABC ₂ type ternary semiconductor pnictides K ₃ Cu ₃ P ₂ and K ₃ Ni ₃ P ₂

2020

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“…For the electronic properties, GGA, GGA+ U and mBJ functional were utilized. GGA underestimate the band gap values in complex systems, so, on‐site Coulomb energy ( U ) to GGA was added for calculation of accurate band gap value 34 . Furthermore, the mBJ has been also proved to be more precise in band optimization than local GGA 35 .…”

Section: Computational Approachmentioning

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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“…Usually, in the predictable DFT calculations based on the GGA approximation and the LDA approximation, the strong interaction of on-site correlation is ignored and the electronic system is considered as being non-interactive. [22,23] Thus the electronic properties of magnetic materials are understimated. The K 2 PtCl 6 -type materials consist of heavy elements like actinides or lanthanides.…”

Section: Electronic Profilementioning

confidence: 99%

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*

2020

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By employing the spin resolved density functional theory, half-metallic character is investigated in Cs2NpBr6 having a K2PtCl6-type structure. The results precisely predict the half-metallic behavior of Cs2NpBr6. In spin-down state it presents an indirect band gap, while in spin-up channel it turns metallic. The structure optimization confirms the half-metallic nature in ferromagnetic configuration. The calculated magnetic moment is 3 μ B toward which the main contributor is the Np atom. Furthermore, all the computed results are compared with the available experimental and theoretical values. According to the present analysis, we recommend Cs2NpBr6 for spintronic applications.

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A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides ThPn (Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA + U Methods

Cited by 22 publications

References 51 publications

Proposal of new stable ABC ₂ type ternary semiconductor pnictides K ₃ Cu ₃ P ₂ and K ₃ Ni ₃ P ₂

Proposal of new stable ABC ₂ type ternary semiconductor pnictides K ₃ Cu ₃ P ₂ and K ₃ Ni ₃ P ₂

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

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*

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A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides ThPn (Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA + U Methods

Cited by 22 publications

References 51 publications

Proposal of new stable ABC 2 type ternary semiconductor pnictides K 3 Cu 3 P 2 and K 3 Ni 3 P 2

Proposal of new stable ABC 2 type ternary semiconductor pnictides K 3 Cu 3 P 2 and K 3 Ni 3 P 2

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

Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory*

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Proposal of new stable ABC ₂ type ternary semiconductor pnictides K ₃ Cu ₃ P ₂ and K ₃ Ni ₃ P ₂

Proposal of new stable ABC ₂ type ternary semiconductor pnictides K ₃ Cu ₃ P ₂ and K ₃ Ni ₃ P ₂

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

Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*