The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z= In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA +mBJ methods

Özdemir E. G., Doğruer S.

PHYSICA SCRIPTA, cilt.96, ss.125869-125880, 2021 (SCI-Expanded)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 96
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1088/1402-4896/ac3fcd
  • Dergi Adı: PHYSICA SCRIPTA
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Chemical Abstracts Core, Compendex, INSPEC, zbMATH
  • Sayfa Sayıları: ss.125869-125880
  • Gazi Üniversitesi Adresli: Evet

Özet

The first-principle calculations of PtWZ (Z=In, Tl, Sn, and Pb) half-Heusler alloys were calculated by WIEN2k forGGAandGGA+mBJ methods. First, the ferromagnetic (FM) phases were obtained more energetically stable than non-magnetic (NM) and antiferromagnetic (AFM) phases in each alloy. The Curie temperatures of PtWIn, PtWTl, PtWSn, and PtWPb alloys were obtained as 286.98 K, 467.14 K, 721.98 K, and 1114.31 K, respectively, by utilizing the energy differences of theAFMandFM phases. In each method and alloy used, spin-up electrons showed metallic character. In theGGA method, PtW(In, Tl) alloys have direct band gaps of 0.72044 eV and 0.91488 eV in spin-down electrons, while PtW(Sn, Pb) alloys have indirect band gaps of 1.2558 eV and 1.11892 eV, respectively. In theGGA+mBJ method, the bandgap directions in all compounds remained the same. Here, band gaps in PtW(In, Tl, Sn, and Pb) alloys were obtained as 0.99918 eV, 1.15385 eV, 1.42676 eV, and 1.17497 eV, respectively. While the total magnetic moment values of PtW(In, Tl) half-Heusler alloys were obtained as 1.00 μB/f.u., the total magnetic moments of PtW(Sn, Pb) alloys were obtained as 2.00 μB/f.u. These results are in full agreement with the Slater-Pauling rule. According to elastic calculations, PtWIn, PtWTl, PtWSn, and PtWPb half-Heusler alloys are elastically stable and ductile.