Predicting the stable Type-I phase of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mrow><mml:mi>X</mml:mi><mml:mi>M</mml:mi><mml:mi>n</mml:mi><mml:mi>S</mml:mi><mml:mi>b</mml:mi></mml:mrow></mml:math> (X= Co, Fe, Os) compounds and its thermodynamic, electronic and magnetic properties from first-principles calculations

Uto, Oghenekevwe T.; Adebambo, Paul O.; Akinlami, J. O.; Adebayo, G.A.

doi:10.1016/j.solidstatesciences.2020.106208

Cited by 7 publications

(4 citation statements)

References 21 publications

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“…We can see that the obtained values agree well with those obtained in Ref. 22. In addition, the high melting temperature displays in Table III, makes CoMnSb suitable for high temperature applications.…”

Section: Resultssupporting

confidence: 88%

“…[27][28][29] As shown in Table II, the estimated values of the elastic parameters are found in good agreement with the obtained values in Ref. 22 and all these values satisfy the Born-Huang criteria, 30 which suggests that the compound is elastically stable.…”

Section: Resultssupporting

confidence: 83%

“…The majority spin electrons exhibits a metallic behavior with nonzero density of states at E f , the minority spin electrons display an indirect gap between Γ point of the highest occupied band and X point for the lowest unoccupied band with the value of 0.78 eV (0.97 eV in Ref. 22).…”

Section: Resultsmentioning

confidence: 99%

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The Temperature Effect on the Physical Properties of CoMnSb Half-Heusler Ferromagnetic: Density Functional Theory and Monte Carlo Simulation

Azouaoui¹,

Hourmatallah²,

Benzakour³

et al. 2022

ECS J. Solid State Sci. Technol.

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We have studied the effect of temperature on structural, magnetic, electronic, elastic, thermodynamical properties of half-Heusler CoMnSb by using density functional theory and Monte Carlo simulations. The semi-classical Boltzmann transport theory in combination with DFT is implemented to evaluate the thermoelectric (TE) properties. The obtained ground state properties show that CoMnSb has a half metallic character with a magnetic moment value of about 3μB. Thermodynamical parameters have been studied using quasi-harmonic approximation (QHA) in the range of temperature 0-1000 K. The results of QHA show that the CoMnSb maintain their mechanical stability under temperature. The obtained results of TE properties show that CoMnSb exhibits a low lattice thermal conductivity and that ZT increases with temperature and reaches the maximum value of 0.098 at 1000K. The Monte Carlo simulation is used to investigate the magnetic properties of CoMnSb. Moreover, the transition temperature TC and the hysteresis cycle are calculated. These properties show that the CoMnSb half-Heusler is a good candidate for spintronic applications.

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Section: Resultssupporting

confidence: 88%

Section: Resultssupporting

confidence: 83%

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The Temperature Effect on the Physical Properties of CoMnSb Half-Heusler Ferromagnetic: Density Functional Theory and Monte Carlo Simulation

Azouaoui¹,

Hourmatallah²,

Benzakour³

et al. 2022

ECS J. Solid State Sci. Technol.

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show abstract

“…Half-metallic behavior has been reported to be exhibited in a wide range of materials such as zinc blende and wurtzite structured compounds [8][9][10], Heusler alloys [11][12][13][14] and perovskites [15,16].…”

Section: Introductionmentioning

confidence: 99%

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

et al. 2022

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Density functional theory (DFT) was applied to investigate the structural, electronic, elastic, magnetic, thermodynamic and half-metallic properties of the newly d0 Heusler alloys (HAs) CsCaZ (Z= Ge, Sn and Pb). Spin-polarised calculations show that the compounds studied are half-metallic with a magnetic moment of 1.00 μB at the equilibrium lattice parameter, which obeys the well-known Slater–Pauling rule Mtot = 8 – Zt. The half-metallic behavior of the compounds CsCaGe, CsCaSn and CsCaPb is predicted with respect to the equilibrium lattice constants for CsCaGe, CsCaSn and CsCaPb with a narrow band gap in the majority spin channel. Furthermore, the elastic constants (Cij) showed that these materials are ductile and anisotropic. In addition, the negative values of the calculated formation energy and cohesion energy indicate that CsCaZ (Z= Ge, Sn and Pb) are likely to be experimentally synthesized. Non-equilibrium Gibbs function is employed to calculate the thermodynamic properties through the quasi-harmonic Debye model in which the bulk modulus, heat capacity, Debye temperature, thermal expansion coefficient, and entropy are investigated at 0-20 Gpa pressure and 0-1200 K temperature ranges. The significant half-metallic behavior makes the CsCaZ (Z= Ge, Sn and Pb) compounds strong candidates for spintronic applications.

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First-principles calculations to investigate structural, electronic, magnetic, mechanical and thermodynamic properties of Half-Heusler alloy CoMnTe: Using GGA and GGA+U methods

Toual

Mouchou

Azouaoui

et al. 2023

Materials Chemistry and Physics

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Predicting the stable Type-I phase of XMnSb (X= Co, Fe, Os) compounds and its thermodynamic, electronic and magnetic properties from first-principles calculations

Cited by 7 publications

References 21 publications

The Temperature Effect on the Physical Properties of CoMnSb Half-Heusler Ferromagnetic: Density Functional Theory and Monte Carlo Simulation

The Temperature Effect on the Physical Properties of CoMnSb Half-Heusler Ferromagnetic: Density Functional Theory and Monte Carlo Simulation

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

First-principles calculations to investigate structural, electronic, magnetic, mechanical and thermodynamic properties of Half-Heusler alloy CoMnTe: Using GGA and GGA+U methods

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