<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>The density functional theory (DFT) is used to study the structural, electronic, magnetic properties of Heusler Alloy compounds PdCoMnAl. The calculations are performed via FP-LAPW computational approaches as part of the generalized gradient approximation GGA and modified Becke–Johnson TB-mBJ for exchange-correlation potential. The prediction of the structure of the energy bands and of the densities of states shows a strong hybridization between the states d of the atoms of the transition metals of high valence (Pd) and the states d of the atoms of the transition metal of low valence (Mn) and (Co), which generates a half-metallic gap. In addition, the densities of total and partial states (PDOS) and the results of magnetic spin moments reveal that this compound is stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the half-metallic and magnetic properties are crucial. It is interesting to note that our results of the total magnetic moment for PdCoMnAl equal to 5 µB per unit cell, nicely follow the rule µtot = Zt-18.</p>
</abstract>

The density functional theory (DFT) is used to study the structural, electronic, magnetic properties of Heusler Alloy compounds PdCoMnAl. The calculations are performed via FP-LAPW computational approaches as part of the generalized gradient approximation GGA and modified Becke–Johnson TB-mBJ for exchange-correlation potential. The prediction of the structure of the energy bands and of the densities of states shows a strong hybridization between the states d of the atoms of the transition metals of high valence (Pd) and the states d of the atoms of the transition metal of low valence (Mn) and (Co), which generates a half-metallic gap. In addition, the densities of total and partial states (PDOS) and the results of magnetic spin moments reveal that this compound is stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the half-metallic and magnetic properties are crucial. It is interesting to note that our results of the total magnetic moment for PdCoMnAl equal to 5 µB per unit cell, nicely follow the rule µtot = Zt-18.

Ferromagnetic Half-Metal for Spintronic Applications: Ab-Initio Calculation

Department of Physics, Faculty of Sciences

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

{"article-title":"Ferromagnetic Half-Metal for Spintronic Applications: Ab-Initio Calculation"}

The density functional theory (DFT) is used to study the structural, electronic, magnetic properties of Heusler Alloy compounds PdCoMnAl. The calculations are...

Ferromagnetic Half-Metal for Spintronic Applications: Ab-Initio Calculation

Publicado en línea: 22 dic 2021

Páginas: 14 - 25

Recibido: 21 oct 2020

Aceptado: 16 feb 2021

DOI: https://doi.org/10.2478/awutp-2021-0002

Palabras clave
DFT, GGA, FP-LAPW, half-metallic

© 2021 Hamada Khelifa et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Ferromagnetic Half-Metal for Spintronic Applications: Ab-Initio Calculation

Publicado en línea: 22 dic 2021

Páginas: 14 - 25

Recibido: 21 oct 2020

Aceptado: 16 feb 2021

DOI: https://doi.org/10.2478/awutp-2021-0002

Palabras claveDFT, GGA, FP-LAPW, half-metallic

© 2021 Hamada Khelifa et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Palabras clave
DFT, GGA, FP-LAPW, half-metallic