First-principles calculations of the high-pressure behavior, electronic, magnetic, and elastic properties of praseodymium pnictides: PrX (X = P, As and Bi)

T. Ghellab, H. Baaziz, Z. Charifi, H. Latelli, Mais Jamil A. Ahmad, Mahmoud Telfah, Ahmad Alsaad, Ahmad Telfah, Roland Hergenröder, Renat Sabirianov

Research output: Contribution to journalArticlepeer-review

Abstract

We report ab-initio calculation of the structural, magnetic, elastic, and electronic properties of the PrX (X = P, As and Bi). The structural stability and phase transition of PrX (X = P, As, Bi) compounds in (NaCl-type), (CsCl-type), (Zinc blende-type), WC-Bh (Hexagonal) and L10 (Tetragonal) structures in ferromagnetic state are investigated using the augmented plane wave plus local orbital (APW + lo) method within GGA + U, and mBJ-GGA + U approximations. Careful inspection of electronic properties indicates that most of the compounds exhibit half-metallic behavior. The total magnetic moment of all investigated compounds is obtained to be 2 µB. The mechanical stability test performed on the computed elastic constants Cij demonstrate that investigated compounds are mechanically stable. To elucidate chemical stability, chemical bonds are investigated and found to be mainly characterized by an ionic-covalent mixture. Moreover, elastic anisotropy of all compounds is calculated. Subsequently.

Original languageEnglish (US)
Article number168919
JournalJournal of Magnetism and Magnetic Materials
Volume546
DOIs
StatePublished - Mar 15 2022

Keywords

  • Elastic properties
  • Electronic properties
  • Hubbard
  • Magnetic moment
  • Mechanical stability
  • Rare earths

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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