Half-Metallic Properties of the CrZrZ (Z = In, Sn, Sb, and Te) Half-Heusler Compounds by Ab Initio Calculations


Kervan S., Kervan N.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, cilt.30, sa.3, ss.657-664, 2017 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 30 Konu: 3
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1007/s10948-016-3857-8
  • Dergi Adı: JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
  • Sayfa Sayıları: ss.657-664

Özet

Ab initio calculations based on the density functional theory (DFT) have been employed to explore the half-metallicity and magnetic properties of the CrZrZ (Z = In, Sn, Sb, and Te) half-Heusler compounds. All the CrZrZ (Z = In, Sn, Sb, and Te) half-Heusler compounds are predicted to have a half-metallic character. The CrZrZ (Z = In, Sn, Sb, and Te) half-Heusler compounds have total magnetic moments of 5.0, 4.0, 3.0, and 2.0 A mu (B)/formula unit (f.u.), respectively, which agrees with the Slater-Pauling rule m (tot) = z (tot) - 18. The value of the magnetic moment of CrZrIn compound is expected to reach as high as 5 A mu (B)/f.u. All the CrZrZ materials have an energy gap in the spin-up channel of 1.02, 1.23, 1.35, and 0.71 eV for Z = In, Sn, Sb, and Te, respectively, and keep half-metallicity within the wide range of lattice constants. The Curie temperatures of the CrZrZ (Z = In, Sn, Sb, and Te) compounds are estimated to be 1770, 1481, 835, and 1020 K, respectively, using the mean field approximation (MFA).