Reststrahlen Band Studies of RuCrX (X = Si, Ge, Sn) Half Heusler Alloys

Afaq, A.; Maaz, Hassan; Bakar, Abu; Jamil, M. Imran

doi:10.1007/s11664-019-07342-z

Cited by 13 publications

(9 citation statements)

References 31 publications

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“…In recent years, Heusler alloys attain substantial attention of the scientific community due to high Curie temperature and structural similarity to the binary semiconductors and good for the reststrahlen study [1,2]. The peculiarity of Heusler alloys about their different behaviour in different spin channels make them even more interesting.…”

Section: Introductionmentioning

confidence: 99%

“…A. Afaq and his co-workers have reported the half Heusler alloy RuCrX (X=Si, Ge, Sn) stable by phonon calculations. They further carried out the Reststrahlen band calculations [1] and concluded with the utility of these materials for manufacturing the FIR devices. The elastic, mechanical, electronic and optical properties have not been checked for these particular materials.…”

Section: Introductionmentioning

confidence: 99%

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Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

Bakar¹,

Afaq²,

Shoaib³

et al. 2022

Phys. Scr.

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This paper contains the comparative study of elastic, mechanical, electronic and optical response of RuCrX (X = Si, Ge, Sn). Three independent second order elastic constants are computed and elasto-mechanical stability is checked. Mechanical parameters depicts the flexible and ductile nature. These materials are hard and stiffer, difficult to compress and have an excellent bond stretching minimization phenomenon. The higher melting temperatures make them candidate for the high temperature environment like aerospace and construction industries. The band gap and density of states study reveal the non-magnetic metallic nature of all these alloys. In addition, the Fermi surfaces are also calculated. The imaginary part of dielectric response function confirms the utility in opto-electronic devices and sensors.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

Bakar¹,

Afaq²,

Shoaib³

et al. 2022

Phys. Scr.

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“… 24 This motivates us to check the thermoelectric performance of RuCrX (X = Si, Ge, Sn) alloys. These alloys were first investigated for reststrahlen band calculations by Afaq et al 25 by using the well-known pseudopotentials approach within the PBE-GGA. They concluded the stability with structural position Ru at (0.5, 0.5, 0.5), Cr at (0, 0, 0), and X at (0.25, 0.25, 0.25).…”

Section: Introductionmentioning

confidence: 99%

“…They further proved these alloys stable by means of the elastic, mechanical, and reststrahlenband of these alloys for far-infrared and terahertz technology. 25 , 29 Interestingly these alloys are motivational in themselves as these are the Heusler alloys other than the combination of transition and rare earth metals.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)

et al. 2022

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The half-Heusler alloys have not only been recognized for spintronic and memory devices but also for thermoelectric applications. In this research work, the detailed study for thermoelectric parameters of RuCrX (X = Si, Ge, Sn) half-Heusler alloys has been carried out by using the pseudopotential approach alongside the Boltzmann transport theory. The RuCrX (X= Si, Ge, Sn) was reported stable in C1 b -type structure by means of energy-volume optimization, elastic stability criteria, positive phonon frequencies in phonon dispersion curves, and formation energies. The all important thermoelectric properties of these alloys have not yet been explored. The thermoelectric properties such as Seebeck coefficient, electronic part of thermal conductivity, electrical conductivity, and power factor have been discussed within a specific temperature range (300–1200 K). The calculated value of the power factor was found to be 5.11 × 1011 W/(m K2 s) for RuCrSi, 3.42 × 1011 W/(m K2 s) for RuCrGe, and 1.85 × 1011 W/(m K2 s) for RuCrSn at 1200 K.

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“…After that, a study of Mostari et al revealed that the RuVAs reflects the semi-metal to metallic behavior up to enhancing the pressure and exhibits complete metallic nature at 40 GPa [22]. Afaq et al investigated the structural and vibrational properties of RuCrZ (Z = Si, Ge and Sn) HHAs using density functional theory (DFT) calculation within the GGA scheme and found positive phonon density of states (DOSs) [23]. Ishida et al examined the electronic properties of RuMnZ (Z = Si, Ge and Sn) compounds and found them to be HM ferromagnets [24].…”

Section: Introductionmentioning

confidence: 99%

Investigation of mechanical, thermodynamical, dynamical and electronic properties of RuYAs (Y = Cr and Fe) alloys

Kalita

Ram

Limbu

et al. 2021

J. Phys.: Condens. Matter

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Investigation of structural, dynamical, mechanical, electronic and thermodynamic properties of RuYAs (Y = Cr and Fe) alloys have been performed from the first principle calculations. Among the three structural phases, ‘α’ phase is found to be energetically favorable for both the RuCrAs and RuFeAs compounds. The computed cohesive energies and phonon dispersion spectra indicate the structural and dynamical stabilities of both the compounds. Mechanical stability of these compounds are studied using elastic constants. The Pugh’s ratio predicts RuFeAs to be more ductile than RuCrAs. The RuCrAs alloy, on the other hand, is found to be a stiffer, harder and highly rigid crystal with stronger bonding forces than the RuFeAs. Furthermore, the thermodynamical properties have also been estimated with respect to the temperature under different pressures using the quasi-harmonic Debye model. In order to account for the effect of the highly correlated d transition elements in the system we incorporated the GGA + U approximations. Within the GGA + U approach, the electronic structure reveals the half-metallicity for both compounds, which follows the Slater–Pauling rule. The charge density and electron localized function reflect the covalent bonding among the constituent atoms. Bader analysis reveals that the charge transfer takes place from Cr/Fe to Ru and As atoms in both approximations. Both Raman and infrared active modes have been identified in the compounds.

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Reststrahlen Band Studies of RuCrX (X = Si, Ge, Sn) Half Heusler Alloys

Cited by 13 publications

References 31 publications

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)

Investigation of mechanical, thermodynamical, dynamical and electronic properties of RuYAs (Y = Cr and Fe) alloys

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