PTZRNDTL HEUSLER ALLOY ELECTRONIC AND MAGNETIC PROPERTIES DFT EXAMINATION

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Doğruer S., Merdan Z.

Türk Fizik Derneği 40, Muğla, Türkiye, 2 - 06 Eylül 2024, ss.434, (Özet Bildiri)

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Muğla
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.434
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Ankara Yıldırım Beyazıt Üniversitesi Adresli: Evet

Özet

Quaternary Heusler alloys (QHA) are very promising materials for spintronic applications
due to their excellent electronic and magnetic properties. In this study PtZrNdTl
quaternary zincblende alloys strructural, electronic and magnetic properties investigated
via density functional theory, The generalized gradient approximation (GGA) of Perdew–
Burke–Ernzerhof (PBE) is used for all these calculations. Alloy have a f-43m 216 space
group form. Performed unit cell wyckoff positions
(0,0,0)/(0.25,0.25,0.25)/(0.5,0.5,0.5)/(0.75,0.75,0.75) for each element . Volume energy
optimization performed for proper lattice parameter and total magnetization calculations.
Alloys lattice parameter 7.0663 Å and total magnetization of alloy 4.999 𝜇𝐵 and most
contribution of magnetization originated Nd element 3.523 𝜇𝐵 with ratio of %70.46. Alloy
follow the slatter pauling rule. Equlibrium volume (V0) 595.2754 (a.u3), Bulk modulus
(B) 90.1156 GPa, Bulk modulus derivative 6.1142 values obtained with Birch-Murnaghan
equation. Spin up bandstructure valance and conduction band spin lines intervene
eachother due to the fact that spin up state shows metallic character. Spin down
banstructure show bandgap around fermi level and one of the conduction band spin lines
cut off fermi level. Conduction band minimum energy -0.36919 eV Valance band
maximum energy -0.52279 eV and bandgap 0.1536 eV in spin down channel.