Structural stability, electronic, magnetic and thermoelectric properties for half-metallic quaternary Heusler alloys CrLaCoZ

Liu, Jun-Rui; Wei, Xiao-Ping; Chang, Wen-Li; Tao, Xinyong

doi:10.1016/j.jpcs.2022.110600

Cited by 26 publications

(7 citation statements)

References 61 publications

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“…. According to our bibliographic research, we did not find enough results to make a comparison with our calculations, except for the CrCoLaGa material in reference [43]. We found that the value of the lattice parameter of this compound in this reference is in good agreement with our result.…”

Section: Iii-1 Structural Propertiessupporting

confidence: 48%

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Theoretical prediction of the structural, electronic, thermodynamic and thermoelectric properties of Heusler alloys CrCoLaZ(Z=Ga, Si): New Candidate for Spintronics

HOCINE,

GUERMIT

2024

Preprint

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An ab-initio calculation was performed using the linearized augmented plane wave method (FP-LAPW), within the framework of density functional theory (DFT), with the generalized gradient approximation GGA to calculate the structural, electronic, magnetic, thermodynamic and and thermoelectric properties of quaternary Heusler CrCoLaZ alloys (Z = Ga, Si) which are of technological interest in the field of spintronics research. Calculations show that CrCoLaZ (Z = Ga, Si) compounds having characteristics of ferromagnetic half-metal with a gap of 0.6 eV. Using the quasi-harmonic Debye model, the variations of lattice parameter, thermal expansion coefficient, heat capacities and Debye temperature with pressures covering the 0–20 GPa interval and temperatures ranging from 0 to 1200 K were also investigated and in-depth discussed. The results of our simulation have been interpreted and compared to the theoretical results available. Furthermore, BoltzTrap package is used to compute thermoelectric parameters sush as density of states, Seebeck coefficient S, electrical conductivity (σ/τ), electronic thermal conductivity (κ/τ) and the figure of merit (ZT). These parameters are computed at three different temperature ranges 300, 500 and 800 K to explore the potential of these compounds for high-performance technological applications.

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Section: Iii-1 Structural Propertiessupporting

confidence: 48%

“…Several studies on quaternary Heusler alloys can be found in the literature. As an example, we cite the CrLaCoZ alloys (Z = Al, Ga, In, Ge, Sn, Pb) studied by Liu [27], who found that these compounds are half-metals obeying the Slater-Pauling rule. Priyanka and.…”

Section: Introductionmentioning

confidence: 99%

Theoretical prediction of the structural, electronic, thermodynamic and thermoelectric properties of Heusler alloys CrCoLaZ(Z=Ga, Si): New Candidate for Spintronics

HOCINE,

GUERMIT

2024

Preprint

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“…The cohesion energy ( E coh ), pivotal in forecasting structural stability at the ground state, quantifies the magnitude of the bonding force among atoms within materials. This cohesion energy, E coh , for these compounds, is derived using the subsequent expression, 24–28,37 where E tot is the equilibrium total energy per formula unit of ScXGe (X = Mn and Fe), are the sum of energies of isolated Sc, Mn, Fe, and Ge atoms respectively and N is the number of atoms in the unit cell. This is the amount of energy required to break down a crystal into fragments, and it is a measure of both the bond strengths and the mobility of the atoms within the crystal.…”

Section: Resultsmentioning

confidence: 99%

First principle study of scandium-based novel ternary half Heusler ScXGe (X = Mn and Fe) alloys: insight into the spin-polarized structural, electronic, and magnetic properties

Ullah,

Yasin,

Safeen

et al. 2024

RSC Adv.

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“…Figure 3(a) plots the exchange coupling parameters (J ij ) with Mn at the center up to 5 units of lattice parameter. The oscillating nature of J ij indicates the presence of indirect exchange through RKKY interaction, where the magnetic exchange is mediated by conduction electrons [41,42]. We can observe competing ferromagnetic and antiferromagnetic interactions up to about the 7th nearest neighbour (NN), after which the interaction eventually dies out.…”

Section: Structural and Magnetic Propertiesmentioning

confidence: 99%

Spin-orbit coupling and electronic properties in Pt₂MnGa: an ab-initio study

2023

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The electronic and magnetic properties of full-Heusler alloy Pt2MnGa with and without the eﬀect of spin-orbit coupling are studied. The calculations have been carried out using ab initio density functional theory. Both the magnetic spin orders of Pt2MnGa, ferromagnetic and antiferromagnetic, are considered. It is found that the ferromagnetic spin arrangement is the most stable spin order at the ground state, regardless of the incorporation of spin-orbit coupling. The density of states and bandstructure plots are used to validate the obtained ground state structure, which is further validated by the Bader charge analysis and the charge density distribution of the individual atoms. The obtained results of magnetocrystalline anisotropy energy, total magnetic moment, Curie temperature and the spin-polarization hint at the possible application of this compound in spintronics devices such as bitpatterned media.

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Structural stability, electronic, magnetic and thermoelectric properties for half-metallic quaternary Heusler alloys CrLaCoZ

Cited by 26 publications

References 61 publications

Theoretical prediction of the structural, electronic, thermodynamic and thermoelectric properties of Heusler alloys CrCoLaZ(Z=Ga, Si): New Candidate for Spintronics

Theoretical prediction of the structural, electronic, thermodynamic and thermoelectric properties of Heusler alloys CrCoLaZ(Z=Ga, Si): New Candidate for Spintronics

First principle study of scandium-based novel ternary half Heusler ScXGe (X = Mn and Fe) alloys: insight into the spin-polarized structural, electronic, and magnetic properties

Spin-orbit coupling and electronic properties in Pt₂MnGa: an ab-initio study

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Structural stability, electronic, magnetic and thermoelectric properties for half-metallic quaternary Heusler alloys CrLaCoZ

Cited by 26 publications

References 61 publications

Theoretical prediction of the structural, electronic, thermodynamic and thermoelectric properties of Heusler alloys CrCoLaZ(Z=Ga, Si): New Candidate for Spintronics

Theoretical prediction of the structural, electronic, thermodynamic and thermoelectric properties of Heusler alloys CrCoLaZ(Z=Ga, Si): New Candidate for Spintronics

First principle study of scandium-based novel ternary half Heusler ScXGe (X = Mn and Fe) alloys: insight into the spin-polarized structural, electronic, and magnetic properties

Spin-orbit coupling and electronic properties in Pt2MnGa: an ab-initio study

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Spin-orbit coupling and electronic properties in Pt₂MnGa: an ab-initio study