Structural, Electronic, Magnetic, Elastic, Thermodynamic, and Thermoelectric Properties of the Half-Heusler RhFeX (with X = Ge, Sn) Compounds

Bennani, Mohammed Abderrahim; Aziz, Z.; Terkhi, S.; Elandaloussi, El Hadj; Bouadjemi, B.; Chenine, D.; Benidris, Mansour; Youb, O.; Bentata, S.

doi:10.1007/s10948-020-05677-x

Cited by 24 publications

(6 citation statements)

References 30 publications

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“…The calculation of the electronic band structure of crystalline solids is important for understanding their physical properties as it explains almost completely their optical and transport properties [46]. The electronic properties such as band structure, and density of state mainly depend on the value of the gap as well as the distribution of electrons in the valence and conduction bands [47]. We have revealed the electronic band structures for RhAl and RuAl compounds along with high symmetry directions [Γ-M-X-R] within the k-space at optimized lattice constants for different pressure (0, 25, and 50 GPa) and as displayed in figure 2.…”

Section: Electronic Propertiesmentioning

confidence: 99%

First-principles study on B2 based XAl(X = Rh, Ru)compounds

Durukan¹,

Çiftçi²

2021

Phys. Scr.

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In this study, to see pressure effects on optical, thermodynamic, structural, elastic, electronic properties, charge density, and phonon frequencies of the XAl (X:Rh, Ru) compounds in B2 structure, the first-principles methods were used. The ground-state properties of these compounds were determined and compared with experimental and theoretical data. High Young’s and shear modulus showed these compounds to be hard materials. The investigated compounds have ductile property according to the Paugh criterion and Poisson’s ratio calculated from elastic constants. The electronic band structure showed that these compounds have a metallic nature. Dynamic stability using phonon distribution curves was determined under pressure. The bond properties between Rh-Al and Ru-Al atoms were evaluated in detail by Mulliken Atomic Populations and charge density analysis. Also, the optical properties are examined in detail. We think that this theoretical work contributes greatly to engineering applications due to the electronic, thermodynamic, and optical behavior of XAl (X: Rh, Ru) compounds.

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Section: Electronic Propertiesmentioning

confidence: 99%

First-principles study on B2 based XAl(X = Rh, Ru)compounds

Durukan¹,

Çiftçi²

2021

Phys. Scr.

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“…Yang et al [35] have also examined the thermoelectric properties of 36 other half Heuslers and recommended them for further experimental study. Bennani et al [36] have explored numerous properties including elastic, thermodynamic and thermoelectric properties of iron-based half-Heusler compounds RhFeX (X=Ge and Sn); and states that these are mechanically and dynamically stable half-metallic ferromagnetic compounds with high figure of merit at low temperatures. Sahni et al [37] did organized and comprehensive high throughput calculations, to investigate 8-electrons (I-II-V) half-Heusler materials which can serve as potential candidates for thermoelectric, photovoltaic and topological insulator applications.…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

et al. 2021

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In the present work, we have studied structural, electronic, optical and thermoelectric properties of Rb based state-of-the-art materials RbYZ (Y=Be, Mg, Ca, Sr and Ba; Z=P, As, Sb and Bi) having 8 valence electron count (VEC) using density functional theory followed by solution of Boltzmann transport equation with constant relaxation time approximation. The exchange and correlation potential are described by the GGA of Wu and Cohen (GGA-WC); the Becke-Johnson approach modified by Tran and Blaha (TB-mBJ) has been used to model the exchange-correlation potential. The bandgap of these materials lies in the range of 0.201 eV-2.591 eV. The various optical parameters are comparable with the state-of-the-art photovoltaic materials. Thermoelectric properties have been computed at 300 K, 600 K and 900 K. At these temperatures lattice thermal conductivity have been computed using Slack's model. This detailed study shows that these compounds are promising for renewable energy applications.

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“…This shows that stiffness is higher in TlZnF 3 compared to the other investigated compounds. Materials thermal capacity behaviour can be measured from Debye temperature (θ D ) which gives the highest temperature at which the atoms produces vibrational spectra [34]. θ D and velocity of sound v m are linked to the elastic constants which are responsible for the elastic wave propagation.…”

Section: ¢¢mentioning

confidence: 99%

A systemic study on Thallium based 3D halide perovskite with enhanced figure of merit

Dhakshayani,

Kalpana

2023

Phys. Scr.

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First principles calculations are carried out to explore structural, elastic, electronic, charge density and thermoelectric properties of TlZnX3 (X= F, Cl, Br and I) 3D halide cubic perovskites within the Generalized Gradient Approximation (GGA) through Quantum Espresso code. The elastic coefficients (C11, C12 and C44) and elastic modulii such as Young's modulus, bulk modulus, shear modulus reveals that stiffness is higher in TlZnF3. Additionally using Pugh’s ratio and Cauchy’s pressure TlZnF3 is classified as ductile whereas TlZnX3 (X= Cl, Br and I) are classified as brittle materials. Phonon dispersion curve proves the dynamic stability of TlZnF3. The band structures of TlZnX3 (X= F, Cl and Br) and TlZnI3 shows semiconducting and metallic nature respectively. Due to replacement of halide ion the indirect band gap of TlZnX3 (X= F, Cl and Br) decreases from 3.82 eV, 1.39 eV and 0.37 eV as the size of the anion increases. Using the Boltztrap code, thermoelectric parameters are analysed at temperatures of 400 K, 600 K and 800 K and chemical potential provides insight about optimal dopant. Large Seebeck Coefficient combined with ultra low thermal conductivity results in a high figure of merit for TlZnF3 that satisfies industry standards (ZT≈1). Together, these outcomes highlights that these Thallium based halide perovskite are reliable materials for high temperature thermoelectric devices.

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Structural, Electronic, Magnetic, Elastic, Thermodynamic, and Thermoelectric Properties of the Half-Heusler RhFeX (with X = Ge, Sn) Compounds

Cited by 24 publications

References 30 publications

First-principles study on B2 based XAl(X = Rh, Ru)compounds

First-principles study on B2 based XAl(X = Rh, Ru)compounds

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

A systemic study on Thallium based 3D halide perovskite with enhanced figure of merit

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