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Half-Metallic Ferromagnetism in V-Doped FmP Binary Monopnictide Compounds: an Ab Initio Calculations

  • Aicha BahnesEmail author
  • Mohammed El Amine MonirEmail author
  • Hadj Baltach
  • Younes Mouchaal
  • Abdelbassat Kenane
  • A. Bekhti-Siad
Original Paper
  • 41 Downloads

Abstract

The ab initio calculations of the structural phase stability, magnetic phase stability, and electronic and magnetic properties of the FmP binary monopnictides and the half-metallic ferromagnetic properties of their Fm1−xVxP (for x = 0.25, 0.50, 0.75, and 1)-doped alloys have been assured through the spin-polarized density functional theory (DFT), and they are performed by employing the full-potential linearized augmented plane waves plus local orbitals (FP-L/APW + lo) method that is implemented in the WIEN2k package. The exchange and correlation potential is parameterized by the generated gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) scheme. According to the studies of the magnetic phase stability, the fermium monopnictides (FmP) have a paramagnetic regime, while the ferromagnetic behavior appears when we dope this compound with vanadium. Through the ferromagnetic character of all Fm1−xVxP alloys, the spin-polarized band structures and densities of states exhibit a nearly half-metallic character of Fm0.75V0.25P alloy, whereas Fm0.50V0.50P, Fm0.25V0.75P, and VP compounds showed metallic character. Moreover, the total magnetic moment of the three ternary alloys is mainly contributed by Fm and V elements, where the p-d hybridization reduces the atomic magnetic moment of V element from its free space charge and produces feeble magnetic moments on the nonmagnetic P sites.

Keywords

V-doped FmP FP-L/APW + lo Half-metallic ferromagnetic properties Magnetic properties PBE-GGA 

Notes

Acknowledgements

The author Mohammed El Amine Monir acknowledges the help of Professor Hadj Baltach from the Mustapha Stambouli University of Mascara, Algeria.

Funding Information

This work is supported by the Mustapha Stambouli University of Mascara, Algeria.

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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Laboratoire d’Elaboration et Caractérisation Physico Mécanique et Métallurgique des Matériaux (ECP3M), Département de Physique, Faculté des Sciences Exactes et InformatiqueUniversité Abdelhamid Ibn Badis de MostaganemMostaganemAlgeria
  2. 2.Université Mustapha Stambouli de MascaraMascaraAlgeria
  3. 3.Laboratoire LPCMMEUniversité d’Oran 1El M’NaouerAlgeria
  4. 4.Laboratoire de Chimie Organique, Macromoléculaire, et des Matériaux (LCOMM)Université Mustapha Stambouli de MascaraMascaraAlgeria
  5. 5.Laboratoire de Matériaux, Applications et Environnement (LMAE)Université Mustapha Stambouli de MascaraMascaraAlgeria

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