DFT-Based Investigation of the Structural Stability, Elastic, Electronic, and Magnetic in Pd2CrGe Heusler Alloy

Mebrek, Moued; Berber, Mohamed

doi:10.1007/s10948-023-06542-3

J Supercond Nov Magn

2023

DOI: 10.1007/s10948-023-06542-3

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DFT-Based Investigation of the Structural Stability, Elastic, Electronic, and Magnetic in Pd2CrGe Heusler Alloy

Moued Mebrek

Mohamed Berber

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Cited by 3 publications

References 63 publications

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First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr_0.875Mn_0.125O with and Without Relaxation Structure

Kerbouche,

Mebrek,

Zemouli

et al. 2023

Cryst. Res. Technol.

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In this work, the structural, electronic, elastic, optical, and magnetic properties for the B1, B2, and B3 phases of Sr0.875Mn0.125O with relaxed structure (RS) and unrelaxed structure (URS) are investigated. The investigations are accomplished by the adoption of first‐principle methods established on spin‐polarized density functional theory, based on the full‐potential linearized augmented plane wave method as implemented in the WIEN2k code, where the electronic exchange‐correlation potential is studied by the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA‐PBEsol) and the revised TB‐mBJ rapprochement. The negative formation energy and elastic constant that are acquired indicate the thermodynamical and mechanical stability of all these structures. The ternary Sr0.875Mn0.125O alloys for all structures show half‐metallic ferromagnetic behavior with a spin polarization of 100 % at the Fermi level, except the B2 phase without unrelaxed structure (URS). The total magnetic moments are 5 µB for all compounds and the interaction is ferromagnetic between Mn─Sr and Mn─O sites. Optical properties such as refractive index and the optical reflectivity for these alloys are computed and discussed. These materials are half‐metallic ferromagnets, and they can be desirable applicants for spintronics implementations and ultraviolet spectra.

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First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr_0.875Mn_0.125O with and Without Relaxation Structure

Kerbouche,

Mebrek,

Zemouli

et al. 2023

Cryst. Res. Technol.

Self Cite

View full text Add to dashboard Cite

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Structural, electronic, elastic, and magnetic properties of Os2-based full Heusler alloys: a first principal study

Mebrek,

Berber

2024

Indian J Phys

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Investigation of Structural, Magnetic, and Elastic Properties of a New Full-Heusler Alloy Ir₂FeAl

Mebrek¹,

Medjahed²,

Zemouli³

et al. 2023

SPIN

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In this paper, we studied the magnetic stability, structural, elastic and electronic properties of Ir2FeAl full Heusler compound in the regular phase (Cu2MnAl, prototype L2[Formula: see text], by using the first principle of density functional theory, with the generalized approximation of the GGA gradient. We found that the ferromagnetic state of Ir2FeAl is more stable than the nonmagnetic configuration at their lattice parameters equilibrium. This result was confirmed by the calculation of the cohesive energy. The stability is asserted by the elastic constants and the conditions of the mechanical stability criterion. The band structure and the calculated densities of states (DOS) of this alloy show a semi-metallic behavior. The ferromagnetic performance of Ir2FeAl is confirmed by the total magnetic moment of 4.28 [Formula: see text], where its major contribution comes from Fe atoms. We estimated the Debye temperature of Ir2FeAl from the average speed of sound. This is the first quantitative theoretical prediction of the elastic properties of the Ir2FeAl compound, and it still awaits experimental confirmation.

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DFT-Based Investigation of the Structural Stability, Elastic, Electronic, and Magnetic in Pd2CrGe Heusler Alloy

Cited by 3 publications

References 63 publications

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr_0.875Mn_0.125O with and Without Relaxation Structure

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr_0.875Mn_0.125O with and Without Relaxation Structure

Structural, electronic, elastic, and magnetic properties of Os2-based full Heusler alloys: a first principal study

Investigation of Structural, Magnetic, and Elastic Properties of a New Full-Heusler Alloy Ir₂FeAl

Contact Info

Product

Resources

About

DFT-Based Investigation of the Structural Stability, Elastic, Electronic, and Magnetic in Pd2CrGe Heusler Alloy

Cited by 3 publications

References 63 publications

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr0.875Mn0.125O with and Without Relaxation Structure

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr0.875Mn0.125O with and Without Relaxation Structure

Structural, electronic, elastic, and magnetic properties of Os2-based full Heusler alloys: a first principal study

Investigation of Structural, Magnetic, and Elastic Properties of a New Full-Heusler Alloy Ir2FeAl

Contact Info

Product

Resources

About

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr_0.875Mn_0.125O with and Without Relaxation Structure

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr_0.875Mn_0.125O with and Without Relaxation Structure

Investigation of Structural, Magnetic, and Elastic Properties of a New Full-Heusler Alloy Ir₂FeAl