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Mahat, Rabin; Kc, Shambhu; Karki, Upama; Regmi, Sudhir; Law, Jia Yan; Franco, V.; Galanakis, I.; Gupta, Arunava; LeClair, P.

doi:10.1016/j.jmmm.2021.168352

Cited by 12 publications

(3 citation statements)

References 47 publications

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“…The Ru atom plays a pivotal role mainly within -4 to 2 eV energy ranges as shown. The dominance of Cr atom is near the Fermi level in spin down and spin up which is consistent with the reported results [36,37]. The lump of states at Fermi level show the metallic nature with respect to density of states [38].…”

Section: Density Of Statessupporting

confidence: 90%

“…The calculated optical parameters predict the greater absorption, stronger reflectivity and maximum optical conductivity within the incident energy range of (2-7) eV. Moreover, the negligible reflectivity and conductivity in (27)(28)(29)(30)(31)(32)(33)(34)(35)(36)(37)(38)(39)(40) eV energy range has been seen. Consequently our half Heusler alloys can be used in different sensors, reflectors, transmitters and optoelectronic devices in the mentioned energy range.…”

Section: Discussionmentioning

confidence: 76%

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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: Density Of Statessupporting

confidence: 90%

Section: Discussionmentioning

confidence: 76%

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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show abstract

“…These two properties make Cr-based alloys ideal for tailoring large HM gap at E F . This kind of similar behavior in Cr-based HAs has already been reported earlier [60,61].…”

Section: Electronics and Magnetic Propertiessupporting

confidence: 88%

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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Evolution of a weak magnetic moment in the FeNbSb based HH materials via Ni doping at Fe site

Kumar

Govind

Bano

et al. 2022

Journal of Magnetism and Magnetic Materials

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Structural, electronic, magnetic, transport and mechanical properties of the half-metal-type quaternary Heusler alloy Co2Fe

Cited by 12 publications

References 47 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

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

Evolution of a weak magnetic moment in the FeNbSb based HH materials via Ni doping at Fe site

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