The effect of structural changes on the half metallic properties by using Tran Blaha modified Becke Johnson (TB_mBJ) method


ÖZDEMİR E. G. , MERDAN Z.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, vol.514, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 514
  • Publication Date: 2020
  • Doi Number: 10.1016/j.jmmm.2020.167198
  • Journal Name: JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: DFT, TB_mBJ, Half-metal, Ferromagnet, Wien2k, GENERALIZED GRADIENT APPROXIMATION, BAND-STRUCTURE CALCULATIONS, ELECTRONIC-STRUCTURE, MAGNETIC-PROPERTIES, ELASTIC PROPERTIES, HEUSLER COMPOUNDS, CO, 1ST-PRINCIPLES, SPINTRONICS, EXCHANGE
  • Gazi University Affiliated: Yes

Abstract

One of the fields spintronics is dealt with nanoelectronic devices that reduce power consumption and increase memory with the help of spin polarized electrons. Therefore, both half-metal ferromagnet materials and nonmagnetic materials created by spin injection from half-metal ferromagnets can also be used in spintronic applications. We wondered whether Co2ReSb, MnCoReSb, CoMnReSb and Mn2ReSb compounds that have not been studied experimentally and theoretically are suitable materials for use in spintronic applications. The half-metal ferromagnetic predictions of compounds were investigated by using Wien(2)k programme in Tran Blaha modified Becke-Johnson (TB_mBJ) method. First, the volume-energy optimization curves were plotted and observed that FM phases were the most stable energetically. Then the total magnetic moments of Co2ReSb and Mn2ReSb compounds were obtained as 2.00 mu(B)/f.u. while these were 4.00 mu(B)/f.u. in MnCoReSb and CoMnReSb compounds. Finally, the elastical studies showed that each compound was elastically stable because the stability conditions were satisfied. Therefore, Co2ReSb, MnCoReSb, CoMnReSb and Mn2ReSb compounds are half-metal ferromagnetic materials and they can be new candidates for using in spintronic applications.