First-principles calculations to investigate half-metallic band gap and elastic stability of Co(Mo,Tc)MnSb compounds

Ozdemir G. E., MERDAN Z.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, cilt.133, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 133
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.physe.2021.114790
  • Dergi Adı: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Applied Science & Technology Source, Compendex, Computer & Applied Sciences, INSPEC
  • Anahtar Kelimeler: Band gaps, Half-metal, Debye temperature, Ferromagnet, Wien2k, GENERALIZED GRADIENT APPROXIMATION, FERROMAGNETISM, ALLOYS, SR
  • Gazi Üniversitesi Adresli: Evet

Özet

The first-principles calculations of Co(Mo,Tc)MnSb compounds were performed by using Wien2k with Generalized Gradient Approximation (GGA) and Tran Blaha modified Becke Johnson (TB_mBJ) methods. All compounds were obtained as ferromagnetic (FM) materials according to volume-energy optimization curves. In GGA method, both compounds have metallic ferromagnet nature while these were in TB_mBJ method nearly halfmetallic ferromagnet characters. In spin-down band structures, both compounds had indirect band gaps in both methods used. The total magnetic moment values were completely compatible with the Slater-Pauling (SP) rule and these values were obtained as 3.00 and 4.00 mu B/f.u. for Co(Mo,Tc)MnSb compounds, respectively. According to elastic calculations, Co(Mo,Tc)MnSb compounds are elastically stable and ductile materials. The Debye temperatures of Co(Mo,Tc)MnSb compounds were obtained above the room temperature as 408.040 K and 444.079 K, respectively.