A comparative study in rocksalt and zincblende structured binary and doped alkaline earth pnictides SrP and SrAs by first-principles perspective

Ikram Un Nabi Lone, Hani Barhum, Tawqeer Zamrood, I. B.Shameem Banu, Saubia Khalid, S. R. Thahirunnisa

Research output: Contribution to journalArticlepeer-review

Abstract

The electronic, magnetic and half-metallic structure-dependent properties of the binary alkaline earth pnictides SrP and SrAs are evaluated using the formalism of density functional theory (DFT) within GGA, GGA + U, and mBJ approaches. The comparison of the volume energy plot shows that the rocksalt structure is the stable structure, while the zincblende structure is the meta-stable structure, whereas the negative cohesive energies predict the stability of the compounds in both structures. The electronic band structure calculations of the binary compounds predicted the exhibition of half-metallic ferromagnetic properties in the zincblende structure and metallic properties in the rocksalt structure. The super-cells are created to dope various transition metal impurities to study changes in electronic and magnetic properties in both structures. The magnetic moments of the half-metallic binary compounds are integer-valued that follow the Slater-Pauling rule of 8-zt. The results showing a pure spin polarization at the Fermi level and the integer-valued magnetic moments suggest that zincblende doped and binary SrP and SrAS exhibit half-metallic ferromagnetism. This kind of material property can be further considered for fabricating spintronics devices.

Original languageEnglish
Article numbere00674
JournalComputational Condensed Matter
Volume31
DOIs
StatePublished - Jun 2022
Externally publishedYes

Keywords

  • DOS
  • Half-metallic ferromagnetism
  • Pnictides
  • Spin polarization
  • Spintronics

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