Bridge constant and atom between theoretical and experimental magnetism in Ni2MnSb Heusler alloy: DFT and EFT studies

Saatçi B., Şarlı N., Özdemir E. G., Merdan Z.

PHILOSOPHICAL MAGAZINE, cilt.101, sa.4, ss.501-516, 2021 (SCI-Expanded)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 101 Sayı: 4
  • Basım Tarihi: 2021
  • 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.501-516
  • Gazi Üniversitesi Adresli: Evet

Özet

Ni2MnSb Heusler alloy is modelled and its magnetic properties are investigated by means of the effective field theory (EFT) developed by Kaneyoshi. Furthermore, the structural and electronic properties are performed by using density functional theory (DFT). According to DFT, with the help of volume-energy optimisation curves, the ferromagnetic (FM) state is more stable in energetic than the non-magnetic (NM) state. The value of the lattice constant obtained in this stable FM phase is aDFT =6.03Å which confirms the experimental results reported by Ak et al. (aExp = 5.9861Å). According to EFT, we obtain a bridge constant (kb) for fitting the theoretical and experimental results of Ni2MnSb as kb =127.5. When kb < 127.5, the theoretical results are smaller than the experimental results. But, when kb > 127.5, the theoretical results are higher than the experimental results of Ni2MnSb. However, when kb = 127.5, the theoretical results and experimental results are very close to each other and they are almost fitting. Additionally, we find the surface Manganese atoms (Mn2) are the bridge atoms (ab) for fitting the theoretical and experimental M-T results of Ni2MnSb Heusler alloys.