The electronic, magnetic and half-metallic predictions of M-x (M = Ag, Cd, Y, Zr, Nb, and x=0, 0.125, 0.25, 1)W1-xSn alloys


ÖZDEMİR E. G. , Dogruer S.

PHILOSOPHICAL MAGAZINE, vol.102, no.20, pp.2074-2097, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 102 Issue: 20
  • Publication Date: 2022
  • Doi Number: 10.1080/14786435.2022.2086315
  • Journal Name: PHILOSOPHICAL MAGAZINE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.2074-2097
  • Keywords: GGA, WIEN2k, Half-metallicity, GGA-U, DFT, Ab-initio, GENERALIZED GRADIENT APPROXIMATION, THERMODYNAMIC PROPERTIES, MECHANICAL-PROPERTIES, 001 SURFACES, RICH CORNER, SN, SYSTEM, 1ST-PRINCIPLES, MICROSTRUCTURE, PHASES
  • Gazi University Affiliated: Yes

Abstract

The changes in the magnetic and half-metallic characters of the structures formed by the doping of Ag, Cd, Y, Zr, and Nb atoms at the ratios of x = 0.25 and 0.125 to WSn alloy were investigated. While the spin-up states of all alloys showed metallic character, energy band gaps were observed in the spin-down states, except YSn alloy. Of the 10 structures, 84.10% spin polarization was obtained only in the Zr0.25W0.75Sn alloy, and the spin polarizations were 100% in all remaining alloys. Band calculations were made with both GGA and GGA + mBJ methods. When the GGA + mBJ method was used, an increase in band gaps was observed in proportion to the increase in Fermi energy levels. In addition, the obtained 3, 4, 5, 6, 7 mu(B)/f.u. magnetic moments for M-0.25(M = Ag, Cd, Y, Zr, Nb)W0.75Sn alloys, respectively, and the calculated magnetic moment per unit formula of 5.5, 6, 6.5, 7, 7.5 mu(B)/f.u. for M-0.125(M = Ag, Cd, Y, Zr)W0.875Sn alloys support their fields that can be used in spintronic applications. The magnetic moment values obtained with GGA-U (U = 1, 2, 3, 4 eV) calculations showed that while the magnetic moment values of Zr0.25W0.75Sn and Nb0.25W0.75Sn alloys were preserved, they directly increased the magnetic moments of some alloys. These high ratios of polarization, band gaps, and magnetic moments make all alloys ideal materials for use in spintronic applications.