Surface half-metallicity in the Heusler alloy Cr2CoGa with low magnetic moment

Zheng, Anmin; Huang, Heyuan; Gao, Guoying; Yao, K.L.

doi:10.1007/s10853-018-2154-2

Cited by 16 publications

(2 citation statements)

References 35 publications

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“…there is not a necessity for the bulk material to be 100% spin polarized. there have been compounds where their spin polarization is less than 100% in the bulk state, but their spin polarization has remained constant or increased in the surface state [40,41]. it can be seen from Fig.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Archives of Metallurgy and Materials

Rezazadeh,

Hantehzadeh,

Boochani

2021

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Surface effect on electronic, Magnetic and optical propertieS of ptcoBi Half-HeuSler: a dft Study the electronic, magnetic, and optical properties of PtcoBi half-Heusler compound [001] surfaces and its bulk state have been investigated in the framework of density functional theory using GGa approximation. the half-metallic behaviors of coBiterm, coPt-term and PtBi-term decrease with respect to its bulk state. the spin polarization at the Fermi level is 73.2% for the bulk state, and it is -64.4% and -64.1% for the coBi-term and PtBi-term, respectively while less polarization has been observed for the coPt-term. all terminations have given almost similar optical responses to light. Plasmon oscillations for the terminations occur in the range of 12.5 to 14.5 eV (21 to 22 eV) along xx (zz), and it occurs at 23 eV for the bulk state. the refractive index for the bulk and all three terminations is very high in the infrared and visible areas, meaning a very strong metallic trend in these compounds. the phenomenon of super-luminance occurs for the incident light with energy exceeding 5.5 eV for all three terminations, and it occurs in the range of 10 eV for the bulk mode. these terminations show transparent behavior after the energy of 10 eV.

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Section: Electronic Propertiesmentioning

confidence: 99%

Archives of Metallurgy and Materials

Rezazadeh,

Hantehzadeh,

Boochani

2021

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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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Significant Enhancement of Spin Polarization and Magnetism in the Surface State of Full‐Heusler Structural Cr₂CoGa

Zheng

Tao

Gao

et al. 2020

Physica Status Solidi (b)

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For pristine full‐Heusler structural L21‐Cr2CoGa thin films, full‐potential ab initio density‐functional theory (DFT) simulations within the generalized gradient approximation (GGA) are used to investigate the structural stability, the electronic and magnetic properties of the two possible (001) surfaces. It is found that: 1) the spin polarization at the CoGa‐terminated (001) surface state decreases to 27% from 69% in bulk due to the screening of the p‐electrons of the nonmagnetic sp atom Ga at surface; 2) the spin polarization at the Cr1Cr2‐terminated (001) surface state is remarkably increased to 92% owing to the much lower density of states of minority‐spin surface states at the Fermi level. Cr1 (Cr2) atomic magnetic moments at the Cr1Cr2‐terminated (001) surface are greatly increased compared to bulk. Furthermore, it is unveiled that the Cr1Cr2‐terminated (001) surface is more stable than the CoGa‐terminated (001) for the lower surface energy over the whole effective chemical potential. This surprising report indicates that the full‐Heusler structural L21‐type Cr2CoGa thin films are promising candidates for the next‐generation spintronic materials.

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Surface half-metallicity in the Heusler alloy Cr2CoGa with low magnetic moment

Cited by 16 publications

References 35 publications

Archives of Metallurgy and Materials

Archives of Metallurgy and Materials

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

Significant Enhancement of Spin Polarization and Magnetism in the Surface State of Full‐Heusler Structural Cr₂CoGa

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Surface half-metallicity in the Heusler alloy Cr2CoGa with low magnetic moment

Cited by 16 publications

References 35 publications

Archives of Metallurgy and Materials

Archives of Metallurgy and Materials

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

Significant Enhancement of Spin Polarization and Magnetism in the Surface State of Full‐Heusler Structural Cr2CoGa

Contact Info

Product

Resources

About

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

Significant Enhancement of Spin Polarization and Magnetism in the Surface State of Full‐Heusler Structural Cr₂CoGa