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


ÖZDEMİR E. G. , MERDAN Z.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, cilt.491, 2019 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 491
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.jmmm.2019.165567
  • Dergi Adı: JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

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.