Effect of atomic disorder on magnetization and half-metallic character of Cr2CoGa alloy

Deka, Bhabesh; Modak, Rajkumar; Paul, Pralay; Srinivasan, A.

doi:10.1016/j.jmmm.2016.01.064

Cited by 14 publications

(5 citation statements)

References 31 publications

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“…Small values of Z ions and interstitial contributions in each compound are not given below. For the Cr 2 CoIn unsynthesized yet, our optimized lattice parameter, which is similar to the previously reported value, [10] [12,13,14,15] It may be due to antisite disorder, which often occurs in the Heusler compounds. These findings necessitate a fine ab initio calculation, including correlation effects not considered previously but which are often crucial in transition metal compounds, to clarify the magnetic ground states.…”

Section: Introductionsupporting

confidence: 86%

“…Cr 2 CoGa has both cubic and tetragonal phases with similar magnetic moments. [13,14,15] However, the observed Curie temperature T C (in the range of 440 -750 K) and Further, the magnetic properties of the two isovalent and isostructural compounds namely, cubic Cr 2 CoIn and Cr 2 CoAl are evaluated. For Cr 2 CoIn, which has not been synthesized so far, only GGA+U produces a precise CHM state, whereas all other results show a small net moment of 0.12 -0.32 µ B .…”

Section: Magnetic States In the Correlated Regionmentioning

confidence: 99%

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Stability of room temperature compensated half-metallicity in Cr-based Inverse-Heusler Compounds

Jin

Lee

2019

Current Applied Physics

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Using three correlated band approaches, namely the conventional band approach plus on-site Coulomb repulsion U , the modified Becke-Johnson functional, and hybrid functional, we have investigated inverse-Heusler ferrimagnets Cr 2 CoZ (Z=Al, Ga, In). These approaches commonly indicate that the Cr 2 CoAl synthesized recently is a precise compensated half-metal (CHM), whereas Cr 2 CoGa and Cr 2 CoIn are ferrimagnets with a small moment. This is also confirmed by the fixed spin moment approach. Analysis of the Bader charge decomposition and the radial charge densities indicates that this contrast is due to chemical differences among the Z ions. Additionally, in Cr 2 CoAl, changing the volume by ± 5% or the ratio of c/a by ± 2% does not alter the CHM state, suggesting that this state is robust even under application of moderate pressure or strain. Considering the observed high Curie temperature of 750 K, our results suggest that Cr 2 CoAl is a promising candidate for robust high T C CHMs. Furthermore, the electronic structure of the CHM Cr 2 CoAl is discussed. Figure 1: Inverse Heusler XA (or Xα) structure of Cr 2 CoAl, consisting of Cr1-Al 4 and Co-Al 4 tetrahedra, and Cr2-Al 6 octahedra. The Cr1-Cr2-Co-Al sequence appears along the diagonal direction. Here, the two tetrahedra are edge-shared with each other, and face-shared with the octahedra. In the ground state, the spin moment of Cr1 ion is antialigned to that of both Cr2 and Co ions.

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Section: Introductionsupporting

confidence: 86%

Section: Magnetic States In the Correlated Regionmentioning

confidence: 99%

Stability of room temperature compensated half-metallicity in Cr-based Inverse-Heusler Compounds

Jin

Lee

2019

Current Applied Physics

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“…The law of approach to saturation 61 provides a relation for magnetization ( M ) in terms of applied magnetic field ( H ), which can be simplified for high fields as, 61 where the constant c is related to magneto crystalline anisotropy. One can then evaluate the effective anisotropy constant K eff for cubic samples using the relation, 61 where μ 0 is the permeability of free space. It can be seen from Table 3 that K eff of all the nanoparticles is higher than that of the bulk alloy.…”

Section: Resultsmentioning

confidence: 99%

Size-dependent properties of single domain Fe₂CoGa nanoparticles prepared by a facile template-less chemical route

2022

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“…By limiting the overall energy and force convergence at zero pressure and temperature, we have estimated the ground state structural properties such as lattice constants (a for cubic phase and a, c for tetragonal phase) and unit cell volume (V ). Table 1 summarizes the optimized cell parameters, together with previously reported results [8,[37][38][39][40][41][42] for comparison. Moreover, the formation enthalpy is one of the fundamental parameters to determine the chemical stability of a compound [43].…”

Section: Structural Propertiesmentioning

confidence: 99%

Insights into the physical properties of inverse-Heusler alloy Cr₂CoGa via density functional theory

et al. 2021

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First-principles analyses are accomplished on the structural, mechanical, thermal, electronic, and optical properties of inverse-Heusler alloy Cr2CoGa using density functional theory. Our determined lattice parameters agree very well with prior findings. The mechanical properties of both cubic and tetragonal phases of Cr2CoGa compound are thoroughly investigated. The elastic constants meet the Born criteria for mechanical stability of the studied compound. The ductile behavior is exhibited by the calculated Pugh’s ratio 2.66 and 2.91 as well as the Poisson’s ratio 0.33 and 0.35 for cubic and tetragonal phase, respectively, and the tetragonal phase is more ductile comparing this two phases. The universal elastic anisotropy of cubic and tetragonal Cr2CoGa is 0.25 and 0.28, respectively, revealing their anisotropic nature, which is also confirmed by the non-spherical 3D anisotropy contour plots. The estimated Debye temperature and minimum thermal conductivity suggest potential application of Cr2CoGa as a thermal barrier coating. The calculated electronic band structure and density of states suggest the metallic characteristics of Cr2CoGa. Moreover, the important optical parameters, namely, dielectric constants, refractive index, absorption coefficient, photoconductivity, reflectivity, and loss function are also investigated and discussed towards the efficient applications of Cr2CoGa.

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Effect of atomic disorder on magnetization and half-metallic character of Cr2CoGa alloy

Cited by 14 publications

References 31 publications

Stability of room temperature compensated half-metallicity in Cr-based Inverse-Heusler Compounds

Stability of room temperature compensated half-metallicity in Cr-based Inverse-Heusler Compounds

Size-dependent properties of single domain Fe₂CoGa nanoparticles prepared by a facile template-less chemical route

Insights into the physical properties of inverse-Heusler alloy Cr₂CoGa via density functional theory

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Effect of atomic disorder on magnetization and half-metallic character of Cr2CoGa alloy

Cited by 14 publications

References 31 publications

Stability of room temperature compensated half-metallicity in Cr-based Inverse-Heusler Compounds

Stability of room temperature compensated half-metallicity in Cr-based Inverse-Heusler Compounds

Size-dependent properties of single domain Fe2CoGa nanoparticles prepared by a facile template-less chemical route

Insights into the physical properties of inverse-Heusler alloy Cr2CoGa via density functional theory

Contact Info

Product

Resources

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Size-dependent properties of single domain Fe₂CoGa nanoparticles prepared by a facile template-less chemical route

Insights into the physical properties of inverse-Heusler alloy Cr₂CoGa via density functional theory