First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4)

ERKİŞİ A., YILDIZ B., DEMİR K., SÜRÜCÜ G.

MATERIALS RESEARCH EXPRESS, cilt.6, sa.7, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 6 Sayı: 7
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1088/2053-1591/ab13e0
  • Dergi Adı: MATERIALS RESEARCH EXPRESS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: half-metallic, ab initio calculations, density functional theory, elastic constant, electronic band structure, chalcogenides, TOTAL-ENERGY CALCULATIONS, MOLECULAR-DYNAMICS, TEMPERATURE, SULVANITE, SE
  • Hacettepe Üniversitesi Adresli: Evet

Özet

In this resear, we have investigated electronic and magnetic behavior and also some mechanical properties of ternary zinc-based chalcogenides Zn(3)VCh(4) (Ch = S and Te) conform to P (4) over bar 3m space group with 215 space number, which have simple cubic (SC) crystal structure, by spin-polarized Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). To make extensive study within ab initio methods, after the optimization process to get optimal structural parameters in most suitable magnetic phase, the electronic band structures with the total density of electronic states and second order elastic constants to predict some thermal and elastic features have been calculated. The calculated negative formation enthalpy values indicate that, our materials are thermodynamically stable and structurally synthesizable. The observed minority (down) band gaps in the calculated electronic band structures, E-g = 2.62 eV for Zn3VS4 and E-g = 1.75 eV for Zn3VTe4, show that our crystal systems have half-metallic character. Also, the calculated elastic constants prove that our compounds are mechanically stable due to satisfy the Born-Huang criteria. Moreover, the anisotropic elastic properties have been visualized in two-dimensional (2D) and three-dimensional (3D) surfaces for Young's modulus, linear compressibility, shear modulus and Poisson's ratio as well as with the calculation of the anisotropic factors.