Structural, elastic, electronic and magnetic properties of quaternary Heusler alloy  Cu2MnSi1-xAlx (x = 0 - 1): First-principles study

Benichou, Boucif; Nabi, Z.; Bouabdallah, Badra; Bouchenafa, H.

doi:10.31349/revmexfis.64.135

Cited by 4 publications

(3 citation statements)

References 30 publications

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“…Zener's anisotropy factor (A) describes the degree of the elastic anisotropy of the solid. For an isotropic material, the anisotropy factor (A) is equal to one, while any different value shows anisotropy [43]. From Table IIIit was found to be 0.82 (less than 1), signifying that the material has elastic anisotropic nature.…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 92%

The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6

et al. 2021

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The structural, elastic, mechanical, magneto-electronic, and thermoelectric properties of Sr2TiCoO6 double perovskite oxide have been studied within the framework of density functional theory. The FP-LAPW method within the (GGA) and (mBJ) approximations is chosen in the computational approach. This alloy crystallizes in cubic structure with the ferromagnetic phase. The computed lattice constant was found to agree with the available experimental results. This compound shows the half-metallic ferromagnetic properties. A value of 1 µB is found for the total magnetic moment with an important contribution from Co atoms. The elastic parameters reveal that Sr2TiCoO6 as being super hard and brittle. We calculated the thermoelectric properties of Sr2TiCoO6 using the Boltzmann transport equations within the DFT in a temperature range from 100 to 1000 K. The transport parameters like Seebeck coefficient, electrical thermal conductivity and the merit factor, have been put together to establish their thermoelectric response. The figure of merit value is between [0.71-0.99] indicating that our compound is a good candidate for thermoelectric applications at high and low temperatures.

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Section: Elastic and Mechanical Propertiesmentioning

confidence: 92%

The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6

et al. 2021

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“…The electronic, magnetic, and galvano‐magnetic characteristics of Mn 2 YAl Heusler alloys (Y = Ti, V, Cr, Mn, Fe, Co, Ni) were experimentally elaborated by Marchenkov et al, 24 Moreover, A. Abada and coworkers have predicted the electronic, mechanical and magnetic properties of Mn 2 ZrSi and Mn 2 ZrGe compounds using an ab‐initio method 25 . Furthermore, Benichou et al have studied the structural, elastic, electronic and magnetic properties of Cu 2 MnSi , Cu 2 MnAl, 26 Cu2MnSn, Cu2MnIn 27 ternary Heusler alloys using a first‐principles calculation, they found that these compounds are ferromagnetic, metallic compounds and has a ductile behavior. After our immense research in the literature, there is no experimental work or theoretical investigations available for the Hesuler alloys under study.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, elastic, magnetic and thermodynamic properties of Mn₂LuZ (Z = B, Al, Ga and In) Heusler compounds: A first‐principle study

Morsli

Bentouaf

Mahdad

et al. 2020

Int J of Quantum Chemistry

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The study of the structural, electronic, thermodynamic, elastic and magnetic properties of rare‐earth based full Heusler alloys Mn2LuZ (Z = B, Al, Ga and In) have been carried out using the full‐potential linearized muffin‐tin orbital method (FP‐LMTO), within density functional theory (DFT) and generalized gradient approximation (GGA) for exchange and correlation energy. The electronic properties studied have shown that the compounds have a metallic behavior. We have also computed the mechanical properties where we found these full Heusler compounds are mechanically stable. Using the quasi‐harmonic Debye model, the variations of bulk modulus, thermal expansion coefficient, heat capacities, Debye temperature and Gibbs free energy with pressures covering the 0–40 GPa interval and temperatures ranging from 0 to 1500 K were also investigated and in‐depth discussed. The calculated properties represent a solid prediction for the Mn2LuZ (Z = B, Al, Ga and In) Heusler compounds and are awaiting for experimental concretization.

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“…al. [22] have investigated the structural, elastic, electronic and magnetic properties of quaternary Heusler alloy Cu 2 MnSi 1−x Al x (x = 0 − 1) using a first-principles calculation by substituting the main group element (Si by Al) in this compound. The Cu 2 MnSi 1−x Al x alloy is found to be ferromagnetic, metallic compound and has a ductile behavior.…”

Section: Introductionmentioning

confidence: 99%

Ab initio investigation of the electronic structure, elastic and magnetic properties of quaternary Heusler alloy Cu2MnSn1-xInx (x = 0, 0.25, 0.5, 0.75, 1)

et al. 2019

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Structural, elastic, electronic and magnetic properties of the quaternary Heusler alloys are calculated using the full-potential linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) and implemented in WIEN2k code. The exchange-correlation potential is evaluated using the generalized gradient approximation (GGA) within the Perdew-Burke-Ernzerhof (PBE) parameterization. Our theoretically results provide predictions for the mixed in which no experimental and theoretical data are currently available. The lattice parameter and bulk modulus as well the elastic constants and their related elastic moduli for have been calculated. Also, the electronic properties including density of states and band structures indicate the metallic character for . Morever, this quaternary Heusler alloy is found to be ferromagnetic, ductile and anisotropic in nature.

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Structural, elastic, electronic and magnetic properties of quaternary Heusler alloy Cu2MnSi1-xAlx (x = 0 - 1): First-principles study

Cited by 4 publications

References 30 publications

The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6

The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6

Structural, electronic, elastic, magnetic and thermodynamic properties of Mn₂LuZ (Z = B, Al, Ga and In) Heusler compounds: A first‐principle study

Ab initio investigation of the electronic structure, elastic and magnetic properties of quaternary Heusler alloy Cu2MnSn1-xInx (x = 0, 0.25, 0.5, 0.75, 1)

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Structural, elastic, electronic and magnetic properties of quaternary Heusler alloy Cu2MnSi1-xAlx (x = 0 - 1): First-principles study

Cited by 4 publications

References 30 publications

The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6

The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr2TiCoO6

Structural, electronic, elastic, magnetic and thermodynamic properties of Mn2LuZ (Z = B, Al, Ga and In) Heusler compounds: A first‐principle study

Ab initio investigation of the electronic structure, elastic and magnetic properties of quaternary Heusler alloy Cu2MnSn1-xInx (x = 0, 0.25, 0.5, 0.75, 1)

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Structural, electronic, elastic, magnetic and thermodynamic properties of Mn₂LuZ (Z = B, Al, Ga and In) Heusler compounds: A first‐principle study