LAUSR.org creates dashboard-style pages of related content for over 1.5 million academic articles. Sign Up to like articles & get recommendations!

DFT study of optoelectronic and magnetic properties of a novel type perovskites

Photo from wikipedia

Abstract Using density functional theory, we study the electronic properties of a novel BaH x - 6 O x Te (where x = 4, 5, 6 or 8) and Ba 5 Nb… Click to show full abstract

Abstract Using density functional theory, we study the electronic properties of a novel BaH x - 6 O x Te (where x = 4, 5, 6 or 8) and Ba 5 Nb 4 - x Ta x O 15 (where x = 0, 1, 2, 3 or 4) type perovskites, which are very promising for optoelectronic devices. Further, we investigate the magnetic properties and the optical response spectra such as dielectric function, absorption coefficient, conductivity, and a refractive index of these perovskites. The calculated results show that the predicted geometry can well reproduce the structural parameters, where an excellent agreement was obtained between the calculated and experimental results. Our calculations indicate that the band gap at the high symmetry points can be tuned in a large range of 0.254–4.312 eV with a different magnetic order. The incorporation of H x - 6 into BaO x Te system gives a wide band gap semiconductor, which is shown by first-principles electronic-structure calculations of band structures with a ferromagnetic order.

Keywords: properties novel; dft study; magnetic properties; type perovskites

Journal Title: Chemical Physics
Year Published: 2018

Link to full text (if available)


Share on Social Media:                               Sign Up to like & get
recommendations!

Related content

More Information              News              Social Media              Video              Recommended



                Click one of the above tabs to view related content.