Study of lattice dynamic, electronic and mechanical properties of Half-Heusler RuCrP alloy

Kalita, Dipangkar; Limbu, Nihal; Ram, Mahesh; Kalita, Raju; Saxena, Atul

doi:10.1016/j.mtcomm.2021.102799

Cited by 5 publications

(3 citation statements)

References 63 publications

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“…The optical properties have been estimated by observing optical conductivity, absorption coefficient, energy-loss-functional, dielectric constant, reflectivity, refractive index, and extinction coefficient. Optical conductivity (σ) defines the connection between current density and the electric field at particular frequencies [4,12]. The absorption coefficient (α) determines the fraction of incident electromagnetic radiation absorbed per unit mass or unit thickness [5,18].…”

Section: Methodsmentioning

confidence: 99%

“…In the case of Heusler Alloys, there is flexibility for the partial or the complete alternative substitutions of one or more than one of the constituent elements [11]. New materials with more physical properties, such as see-beck coefficient, heat capacity, thermal conductivity, optical and electrical resistivity, can be manufactured using the Heusler Alloys' flexible nature [12]. Heusler alloys consist of a large family of more than 1000 materials with exotic properties like high tunability, strong spin-orbit coupling, half-metallicity, mechanical and thermal stability, and interchange of symmetry [5,13].…”

Section: Introductionmentioning

confidence: 99%

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Optoelectronic properties of RuCrX (X = Si, Sn, Ge) Half Heusler alloys: a DFT study

Shah¹,

Almalki

Sagar

et al. 2023

Phys. Scr.

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The reported research investigated the structural, electronic, optical, and thermal properties of optoelectronic Half Heusler Alloys RuCrX (X = Si, Sn, Ge). The characterizations of this Half Heusler Alloys RuCrX (X = Si, Sn, Ge) have been calculated with the Density Functional Theory (DFT) using first-principles calculations with the help of WIEN2K code. Generalized Gradient Approximation (GGA) has been employed as an exchange-correlation function in WIEN2K-Package, which remained helpful for structural optimization. For the observational quality and required properties, FPLAPW- Full Potential Linearized Augmented Plane Wave has been adopted in this study. The calculated lattice constants and band gaps are basic information to select candidate materials favorable for specific optoelectronic applications. The complex dielectric function and elastic properties have been discussed, indicating that the imaginary part of the dielectric functions shows that compounds are optically metallic and become transparent along ductile nature. The assignment of the structures in the optical spectra and band structure transitions are investigated in detail. This study predicts that Heusler Alloys RuCrX (X = Si, Sn, Ge) are suitable for optoelectronic devices.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Optoelectronic properties of RuCrX (X = Si, Sn, Ge) Half Heusler alloys: a DFT study

Shah¹,

Almalki

Sagar

et al. 2023

Phys. Scr.

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“…To check the minimum criteria for the possibility of experimental synthesis of these sample alloys, we computed the cohesive energies per unit cell using the following equation [42]:…”

Section: Structural and Dynamical Stabilitymentioning

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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Prediction of dynamical, thermodynamic and mechanical properties of RuMnAs compound under hydrostatic pressure

2022

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Study of lattice dynamic, electronic and mechanical properties of Half-Heusler RuCrP alloy

Cited by 5 publications

References 63 publications

Optoelectronic properties of RuCrX (X = Si, Sn, Ge) Half Heusler alloys: a DFT study

Optoelectronic properties of RuCrX (X = Si, Sn, Ge) Half Heusler alloys: a DFT study

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

Prediction of dynamical, thermodynamic and mechanical properties of RuMnAs compound under hydrostatic pressure

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