Electronic, magnetic, half-Metallic, pressure-induced elastic and curie temperature predictions of Zr 2 RhTl Heusler alloy: DFT and EFT studies

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Özdemir E. G., Doğruer S., Merdan Z.

PHILOSOPHICAL MAGAZINE, cilt.14786435, ss.1-2, 2023 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 14786435
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1080/14786435.2023.2285031
  • Dergi Adı: PHILOSOPHICAL MAGAZINE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.1-2
  • Ankara Yıldırım Beyazıt Üniversitesi Adresli: Evet

Özet

The DFT method investigated the total and partial magnetic
moments, half-metallic characters, and pressure-dependent
elastic properties of Zr2RhTl alloy. According to the ground
state properties, the FM phase is more stable in energy
than the AFM and NM phases. The Curie temperature value
was obtained as 897.43 K with the help of the energy
differences of the AFM and FM phases. The total magnetic
moment of Zr2RhTl alloy was obtained as 2.00 μB/f.u. Partial
magnetic moment values were obtained as 0.810, 0.506,
0.032, and 0.009 μB for Zr1, Zr2, Rh, and Tl atoms,
respectively. All these total and partial magnetic moment
values and Curie temperatures were supported by the
Effective Field Theory (EFT) method. In addition, partial
Curie temperatures of Zr2RhTl alloy were calculated by EFT
separately for each element. The up-spins of Zr2RhTl alloy
show metallic character in both the GGA and GGA + mBJ
approximations, while the down-spins have band gaps of
0.698 and 0.699 eV, respectively. Electronic properties were
also supported by GGA + U (U = 1, 2, 3 eV) interactions.
Therefore, Zr2RhTl alloy is a true half-metallic ferromagnetic
material. Zr2RhTl alloy was elastically stable, and the Debye
temperature was calculated as 221.496 K at 0 GPa. All
calculations obtained using two different methods (DFT
and EFT) and two different approximations (GGA and GGA
+ mBJ) support each other. Therefore, Zr2RhTl alloy proved
to be a very suitable material to be used as an alternative
for spintronics