First principle predictions on half-metallic results of MnZrX (X = In, Tl, C, Si, Ge, Sn, Pb, N, P, As, Sb, O, S, Se, Te) half-Heusler compounds

Özdemir E. G., Merdan Z.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, cilt.491, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 491
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.jmmm.2019.165567
  • Dergi Adı: JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: Ferromagnet, Wien2k, Half-Heusler, First principles calculations, DFT, GENERALIZED GRADIENT APPROXIMATION, ELASTIC PROPERTIES, MAGNETIC-PROPERTIES, 1ST-PRINCIPLES, PHASE, SPINTRONICS, EXCHANGE, ALLOYS
  • Gazi Üniversitesi Adresli: Evet

Özet

The half-metallic calculations of MnZrX (X = In, Tl, C, Si, Ge, Sn, Pb, N, P, As, Sb, O, S, Se Te) half-Heusler compounds were investigated using WIEN2k code. In all compounds, the ferromagnetic (FM) phases were the most stable states energetically. The spin-up electrons of all half-Heusler compounds have semiconducting nature with energy gaps while spin-down electrons have metallic behavior. According to calculated C-ij elastic constants, MnZrIn, MnZrTl, MnZrSi, MnZrGe, MnZrSn, MnZrPb, MnZrP, MnZrAs, MnZrSb, MnZrS, MnZrTe halfHeusler compounds are elastically stable except MnZrC, MnZrN and MnZrO compounds. Additionally, MnZr(In, Tl, C, Si, Ge, N, P, As, Sb, S and Se) compounds are ductile and MnZr(Sn, Pb, O and Te) compounds are brittle materials. Finally, MnZr(In, Tl), MnZr(C, Si, Ge, Sn, Pb, O), MnZr(N, P, As, Sb), MnZr(S, Se, Te) half-Heusler compounds were obtained true half-metallic ferromagnets (HMF) within 4.00, 3.00, 2.00 and 1.00 mu(B)/f.u. respectively.