First principle calculation of electronic, optical and magnetic properties of Zn 1 - X Fe x Se compound

Ismayilova N., Abbasov I.

International Journal of Modern Physics B, vol.35, no.28, 2021 (SCI-Expanded, Scopus) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 35 Say: 28
  • Nəşr tarixi: 2021
  • Doi nömrəsi: 10.1142/s0217979221502787
  • jurnalın adı: International Journal of Modern Physics B
  • Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Communication Abstracts, INSPEC, Metadex, zbMATH, Civil Engineering Abstracts
  • Açar sözlər: bandgap, BLYP, GGA, magnetic properties, SG15
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Yox

Qısa məlumat

By employing the first principles method within the generalized gradient approximation for the exchange and correlation potential, the electronic, optical and magnetic properties of pure and Fe-doped zinc-blende ZnSe are investigated. According to the obtained band structure, density of state and optical spectrum the electronic origin of the maxima in the optical spectrum has been observed. The optical spectrum peak is generated mainly from the charge transfer between the Se(4p) and Zn(3p) states. Our results reveal that the strong spin polarization of the 3d states of the Fe atoms is the origin of antiferromagnetism in Zn1-xFexSe. A decrease in the concentration of iron atoms in the supercell does not affect the stability of the AFM phase.