DFT study with different exchange-correlation potentials of physical properties of the new synthesized alkali-metal based Heusler alloy

Hadji, Tariq; Khalfoun, Hafid; Rached, H.; Guermit, Y.; Azzouz-Rached, Ahmed; Rached, D.

doi:10.1140/epjb/e2020-10204-5

Cited by 36 publications

(6 citation statements)

References 39 publications

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“…Accomplished the transport properties with S, σ/τ, κ/τ, and PF against temperature of double perovskites Sr 2 BTaO 6 (B = Sb, Bi) compounds, respectively from materials. 61,62 We considered the transport properties with diverse temperatures like 300, 600, 900, and 1200 K as a function of chemical potential. To observe the variation in the S for double perovskites materials Sr 2 BTaO 6 (B = Sb, Bi) compounds, we plotted the S with diverse temperatures as exhibited in Figure 8A,B.…”

Section: Transport Propertiesmentioning

confidence: 99%

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Manzoor

Bahera

Sharma

et al. 2022

Intl J of Energy Research

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Density functional theory was used to investigate the unit structure of Sr 2 BTaO 6 (B = Sb, Bi) double perovskite oxides. The full-potential linearized augmented plane wave technique is used to calculate structural, electronic, electron localization function (ELF), mechanical, optical, and thermoelectric, properties. We optimized the compounds at ground level by using the Murnaghan equation of state. Additionally, the formation, cohesive energy, and Goldschmidt tolerance factor were calculated to assure the structure's stability.With the aid of symmetric lines, we examined the Sr 2 BTaO 6 (B = Sb, Bi) were found to be semiconductors with indirect band gaps of 2.066 and 0.972 eV, correspondingly. To analyze the bonding in the material and also the magnitude of charge transformation from inter-band and intra-band, we considered the electron localization function (ELF). The independent elastic coefficient (C ij ), and other parameters were calculated for the material's mechanical stability. To achieve the maximum absorption coefficient, the optical properties with all parameters were computed in given double perovskites materials. Lastly, The BoltzTrap code is also used to compute transport characteristics like as the Seebeck coefficient (S), a figure of merit (ZT), electrical conductivity (σ/τ), power factor (PF), and thermal conductivity (κ/τ). Sr 2 BiTaO 6 appears to be a more promising material as compared to Sr 2 SbTaO 6 for thermal devices based on ZT estimates against chemical potential and carriers' concentrations. All computed properties outcomes advocated that these materials are an attractive source for thermal devices as well as solar applications.

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Section: Transport Propertiesmentioning

confidence: 99%

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Manzoor

Bahera

Sharma

et al. 2022

Intl J of Energy Research

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“…The Young's modulus E and Poisson's ratio υ are also an important mechanical moduli, which are [46]:…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Prediction of double transition metal (Cr_1−xZr_x)₂AlC MAX phases as thermal barrier coatings: Insight from density functional theory

Azzouz-Rached

Rached

Babu

et al. 2021

Int J of Quantum Chemistry

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Herein, a high purity (Cr 1Àx Zr x ) 2 AlC solid solutions (with x = 0-1) have been investigated intensively using the first principles density functional theory calculations. The optimized structural parameters were founded to be in good agreement with the experimental results, and increased steadily with rising Zr in (Cr 1Àx Zr x ) 2 AlC solid solutions. The elastic constants C ij and enthalpy formation have been calculated and firmly confirmed that these solid solutions were mechanically and thermodynamically stable. Moreover, the mechanical properties show that the compounds possess brittle behavior with covalent bonding signified that they are relatively hard compared to other MAX phases. Further, the electronic band structures were studied and found a metallic behavior for all the investigated concentrations. Consequently, all the compositions of solid solutions were identified as promising materials for thermal barrier coating and high temperature structural materials due to the high value of melting temperatures and low minimum thermal conductivity.

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“…They are obtained by computing the total energy as a function of the strains, although maintaining strains that break the symmetry [31]. According to these elastic constant, several macroscopic polycrystalline moduli, such as the Bulk modulus B , Shear modulus G , Young's modulus E , Poisson ratio ν , Anisotropy factor A , and Cauchy pressure P Cauchy , can be also calculated by the following formulas [32, 33]:

B = \frac{C_{11} + 2 C_{12}}{3},

G = \frac{C_{11} - C_{12} + 3 C_{44}}{5},

E = \frac{9 italicBG}{3 B + G},

ν = \frac{3 B - 2 G}{2 ((), 3 B + G)},

A = \frac{2 C 44}{C 11 - C 12}

Based on the elastic constants, we can examine the mechanical stability according to the Born‐Huang criteria [34]:

({, \begin{matrix} C_{11} > 0 \\ C_{44} > 0 \\ \binom{C_{11} > C_{12}}{C_{11} + 2 C_{12} > 0} \end{matrix})

The estimated elastic constants and polycrystalline moduli for RhZtTiAl compound are given in Table 2. From the results, it is clear that the results satisfy the generalized stability criteria.…”

Section: Resultsmentioning

confidence: 99%

“…They are obtained by computing the total energy as a function of the strains, although maintaining strains that break the symmetry [31]. According to these elastic constant, several macroscopic polycrystalline moduli, such as the Bulk modulus B, Shear modulus G, Young's modulus E, Poisson ratio ν, Anisotropy factor A, and Cauchy pressure P Cauchy , can be also calculated by the following formulas [32,33]:…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Rached

2021

Int J of Quantum Chemistry

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Lately, the Heusler alloys have been gained an enormous technological attention due to their half‐metallic ferromagnets (HMFs) behavior making them technologically promising for spintronics devices. Herein, we have investigated by means of the linearized augmented plane wave method within full potential for determining several physical properties of the new hypothetical Ti‐based quaternary Heusler alloy RhZrTiAl. The ground‐state properties and magnetic stability revealed that the compound was ferromagnetic material and crystallizes in Type I structure. The formation energy and transition pressure from stable to metastable phase were determined meticulously and revealed that the studied compound, has a stable structure at high pressure, could be synthesized experimentally. The elastic constants and the related mechanical properties were investigated and divulged that this compound was stable against any elastic deformations, which classified it as an anisotropic ductile material. The HMF behavior, with the presence of the strong p‐d hybridization, has been strongly confirmed from the magneto‐electronic calculations. Furthermore, the thermoelectric response was evaluated and categorized the investigated compound as a good thermoelectric material due to the high figure of merit, large Seebeck coefficient and low electronic part of thermal conductivity. The curve of DOS as a function of temperature divulged that the half metallic behavior was conserved at high temperature. The present detailed study made this compound as a potential candidate for spintronics thermoelectric devices.

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DFT study with different exchange-correlation potentials of physical properties of the new synthesized alkali-metal based Heusler alloy

Cited by 36 publications

References 39 publications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Prediction of double transition metal (Cr_1−xZr_x)₂AlC MAX phases as thermal barrier coatings: Insight from density functional theory

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

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DFT study with different exchange-correlation potentials of physical properties of the new synthesized alkali-metal based Heusler alloy

Cited by 36 publications

References 39 publications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr 2 BTaO 6 (B = Sb, Bi) for solar cell applications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr 2 BTaO 6 (B = Sb, Bi) for solar cell applications

Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

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Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Prediction of double transition metal (Cr_1−xZr_x)₂AlC MAX phases as thermal barrier coatings: Insight from density functional theory