PTZRNDGA QUATERNARY HEUSLER ALLOY ELECTRONIC, MAGNETIC EXAMINATION WITH DFT

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Doğruer S., Merdan Z.

Türk Fizik Derneği 40, Muğla, Türkiye, 2 - 06 Eylül 2024, ss.428, (Özet Bildiri)

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Muğla
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.428
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Ankara Yıldırım Beyazıt Üniversitesi Adresli: Evet

Özet

In this research PtZrNdGa quaternary heusler alloys electronic and magnetic
properties examinated with Density Functional Theory (DFT). Structure have a f-
43m symmetry and includes 216 space group family like LiMgPdSn. Structure
atoms positioned in unit cell (0,0,0)/(0.25,0.25,0.25)/(0.5,0.5,0.5)/(0.75,0.75,0.75)
wyckoff parameters and this research utilized for this form. As a result of
ferromagnetic state optimization, the appropriate lattice constant was obtained and
total magnetization was calculated. Structure have a 6.8355 Å lattice parameter and
total magnetization obtained 5.000 𝜇𝐵 and most contribution of this total
magnetization originated of Nd atoms value of 3.530 𝜇𝐵 (%70,6). Birch–Murnaghan
equation of state is used frequently while getting volume equilibirium, bulk modulus
and bulk modulus derivativative and these parameters obtained 538.8352(a.u.3),
99.3606(Gpa), 5.3063 respectively. Bandstructure energy gaps, spin polarization
and density of states have been calculated optimized volume-energy parameters.
Majority band behaviour shows metallic character. Minority band conduction
minimum value -0.58943 eV and valance band minimum value -0.02645 eV.
Minority band gap 0,56298 eV and this behaviour shows half metallic character of
this alloy. Alloy have a %100 spin polarization. This alloy can be good candidade
for spintronic applications.