Ab-initio study of ferromagnetism in Mn-doped ZnSnAs2

Jafarova V., Huseynova S., Orudzhev G., Uchitomi N., Wakita K., MƏMMƏDOV N.

Physica Status Solidi (C) Current Topics in Solid State Physics, vol.12, no.6, pp.668-671, 2015 (Scopus) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 12 Say: 6
  • Nəşr tarixi: 2015
  • Doi nömrəsi: 10.1002/pssc.201400355
  • jurnalın adı: Physica Status Solidi (C) Current Topics in Solid State Physics
  • Jurnalın baxıldığı indekslər: Scopus
  • Səhifə sayı: pp.668-671
  • Açar sözlər: Ab-initio calculation, Band structure, DFT, Diluted magnetic semiconductor, DOS, Ferromagnetism, Hubbard U parameters, Magnetic moment, Mn-doped, SGGA, Supercell, ZnSnAs2
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Bəli

Qısa məlumat

The electronic and magnetic properties of pure as well as Mn-doped chalcopyrite semiconductor ZnSnAs2 were studied by the DFT+U ab initio method within the spin generalized gradient approximation. The band structure and DOS calculations resulted in a direct gap scenario for semiconducting ZnSnAs2. The energy gap of 0.34 eV occurs at the center of the Brillouin zone and linearly increases with increasing Mn concentration x at a rate of 2.05 eV for x < 0.03. The total energy calculations for a number of supercells showed that a ferromagnetic rather than antiferromagnetic ordering is favorable in Mn-doped ZnSnAs2 when Mn replaced Sn. The energy deficient substitution of Zn by Mn led to the antiferromagnetic ordering. The magnetic moment per Mn atom, together with contribution of each atom into the total moment of ZnSnAs2: Mn was determined. The contributions from Mn and As are dominant but have opposite signs. Besides, the As atoms chemically bounded to Mn dopant were found to be most contributive. At last it was shown that the vacancies such as V(Zn), V(Sn), and V(As) affect the magnetic properties and may even strengthen the magnetization of Mn-doped ZnSnAs2.