Possible half-metallic behavior of 
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 Heusler alloys: Theory and experiment

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

doi:10.1103/physrevb.104.014430

Cited by 21 publications

(5 citation statements)

References 67 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: 91%

“…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: 91%

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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“…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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“…The data shows three strong peaks around 45°, 65°a nd 83°, corresponding to [220], [400] and [422] Bragg reflection of Co 2 FeSn Heulser compound [21,23,26,27]. These three reflections are well known to prominently appear in Co 2 FeX (X is an sp-element) type of FHAs [13,17,28,29]. The small peak at around 31°corresponds to [200] Bragg reflection.…”

Section: Resultsmentioning

confidence: 99%

“…The small peak at around 31°corresponds to [200] Bragg reflection. The [200] reflection is missing in case of disordered A2-type phase but appears when there is either a B2 or L2 1 type of ordering [13,[28][29][30]. In case of L2 1 type of ordering [111] reflection is additionally observed.…”

Section: Resultsmentioning

confidence: 99%

Strain and crystallite size controlled ordering of Heusler nanoparticles having high heating rate for magneto-thermal application

Karim¹,

Panda

Barman

et al. 2022

Nanotechnology

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Heusler compound nanoparticles with good structural ordering need to be investigated as a potential material class for magneto-thermal applications requiring heat generation in presence of an oscillating magnetic field. Here, we report an important finding of a structural parameter related to the product of the strain and the coherent crystallite size, that can be used to efficiently control the structural ordering and the magnetic property of the Heulser compound nanoparticles. The optimization of this product parameter is found to enhance both the structural ordering and magnetic transition temperature in Co2FeSn Heusler nanoparticles. Furthermore, using magnetic hyperthermia measurements we demonstrate the possibility of heat generation using Heusler compound nanoparticles comparable to that of conventional magnetic nanoparticles. This shall lead to the development of Heulser compounds for similar applications.

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Possible half-metallic behavior of Co2−xCrxFeGe Heusler alloys: Theory and experiment

Cited by 21 publications

References 67 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

Strain and crystallite size controlled ordering of Heusler nanoparticles having high heating rate for magneto-thermal application

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