Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe<sub>2</sub>IrSi alloy

Lalrinkima,; Ekuma, Chinedu; Chibueze, Timothy C.; Fomin, L. A.; Malikov, I. V.; Zadeng, Lalthakimi; P., D.

doi:10.1039/d1cp00418b

Cited by 15 publications

(6 citation statements)

References 65 publications

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“…For the practical application of any materials, knowledge of the melting temperature is highly needed. In this regard, we have calculated the melting temperature ( T m ) of Na 2 GeO 2 under different applied pressures by employing the equation given as , T normalm = 553 + 5.911 C 11 ± 300 …”

Section: Resultsmentioning

confidence: 99%

A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study

et al. 2023

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In this paper, we have tried to elucidate the variation of structural, electronic, and thermodynamic properties of glasslike Na 2 GeO 3 under compressive isotropic pressure within a framework of density functional theory (DFT). The result shows stable structural (orthorhombic → tetragonal) and electronic (indirect → direct) phase transitions at P ∼ 20 GPa. The electronic band gap transition plays a key role in the enhancement of optical properties. The results of the thermodynamic properties have shown that Na 2 GeO 3 follows Debye's lowtemperature specific heat law and the classical thermodynamic of the Dulong−Petit law at high temperature. The pressure sensitivity of the electronic properties led us to compute the piezoelectric tensor (both in relaxed and clamped ions). We have observed significant electric responses in the form of a piezoelectric coefficient under applied pressure. This property suggested that Na 2 GeO 3 could be a potential material for energy harvest in future energy-efficient devices. As expected, Na 2 GeO 3 becomes harder and harder under compressive pressure up to the phase transition pressure (∼20 GPa) which can be read from Pugh's ratio (k H ) > 1.75, however, at pressures above 20 GPa k H < 1.75, which may be due to the formation of fractures at high pressure.

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Section: Resultsmentioning

confidence: 99%

A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study

et al. 2023

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“…Beyond atomic and ionic radius simulation, temperature plays an important role in structural stability. We calculated the melting temperature (T m ) of the investigated compounds CsGeX 3 (X = Cl, Br, and I) in this regard by using the equation given as [53,76,77] T m = 553 + 5.911C 11 ± 300 (13) The calculated melting temperatures are shown in Table 7 and from the obtained results, we observed that the melting temperatures increase from CsGe (Cl →Br →I) 3 with the I-atom containing compound possessing a melting temperature of upto 709.877 ± 300 which reveals that among the three compounds, it can maintain its structural stability even at high temperatures as compared with the other two compounds.…”

Section: Melting Temperaturementioning

confidence: 99%

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Celestine,

Zosiamliana,

Gurung

et al. 2023

Advcd Theory and Sims

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By means of the study of the first principles within the framework of density functional theory, the inorganic metal halide perovskite CsGeX3 (X = Cl, Br, and I) is thoroughly investigated for its potential application in the field of green energy harvest. The structural, electronic, optical, mechanical, and piezoelectric properties have been calculated. Herein, the computed electronic properties reveal a direct bandgap semiconducting nature with electronic bandgap E = 2.01, 1.38, and 0.85 eV for X = Cl, Br, and I, respectively. Since the most prominent absorption peak falls within the vis–UV region, this implies that they are the potential candidates for photovoltaic applications. To check and verify the thermal stability, the MD simulation was performed with time steps up to 5 ps. The highest piezoelectric coefficient values are 0.731, 1.829, and 12.48 C m−2 for X = Cl, Br, and I, respectively. The higher piezoelectric responses indicate the signature of the efficient energy materials for energy harvest through electromechanical processes.

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“…Herein, some important parameters such as machinable factor (μ m ), Frantsevich’s ratio ( G / B ) and melting temperature ( T m ) which are very much needed in practical applications for thermoelectric materials are also calculated by employing the equations given as − .25ex2ex μ normalm = B C 44 T normalm = ( 553 + 5.91 C 11 ) ± 300 …”

Section: Resultsmentioning

confidence: 99%

Theoretical Investigation of Lead Perovskite PbXO₃ (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

Renthlei,

Celestine,

Kima

et al. 2023

Energy Fuels

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Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe₂IrSi alloy

Abstract: The electronic, magnetic, structural, vibrational, and X-ray absorption spectroscopy of inverse full-Heusler Fe2IrSi alloy has been studied from density functional theory (DFT). The XA-phase with FM-configuration is the most stable one, structurally and thermodynamically.

Cited by 15 publications

References 65 publications

A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study

A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Theoretical Investigation of Lead Perovskite PbXO₃ (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

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Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe2IrSi alloy

Abstract: The electronic, magnetic, structural, vibrational, and X-ray absorption spectroscopy of inverse full-Heusler Fe2IrSi alloy has been studied from density functional theory (DFT). The XA-phase with FM-configuration is the most stable one, structurally and thermodynamically.

Cited by 15 publications

References 65 publications

A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study

A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study

A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Theoretical Investigation of Lead Perovskite PbXO3 (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

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Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe₂IrSi alloy

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Theoretical Investigation of Lead Perovskite PbXO₃ (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach