Effects of Zr substitution on structural,morphological,and magnetic properties of bismuth iron oxide phases

The present study involves co-precipitation method to grow un-doped and Zr-doped bismuth iron oxide with x_（Zr）=0.10–0.30. The molar solutions of ferric chloride（FeCl_3）, zirconyle chloride（ZrOCl_2）, and bismuth chloride（BiCl_3） are prepared in distilled water, and are allowed to react with sodium hydroxide（Na OH）. The synthesized powders are then converted into pellets, which are sintered at 500℃ for two hours in a muffle furnace. X-ray diffraction（XRD） shows multi-phase formation in un-doped and Zr doped samples. Scanning electron microscope（SEM） depicts layered structure at low Zr concentration x_（Zr）= 0.10, while uniform surface with smaller grains and voids is observed at x_（Zr）= 0.20, but at x_（Zr）= 0.30, cracks and voids become prominent. The ferromagnetic nature of the un-doped sample is observed by vibrating sample magnetometer（VSM）, while paramagnetic behavior appears due to Zr doping. The ferromagnetism in un-doped sample is lost by Zr doping, which is due to the formation of additional Fe–O–Zr bonds that induce paramagnetic behavior.

Theoretical investigation of optical properties and band gap engineering for Zn1-xTMxTe(TM=Fe,Co)alloys by modified Becke-Johnson potential

The direct band gap ZnTe with transition metal （TM） impurities plays a vital role in optoelectronic and spintronic applications. In the present study, we use the advanced modified Becke-Johnson （mBJ） functional for performing the structural computations and detailed investigations of the optical characters in Zn1_xTMxTe （TM = Fe, Co） alloys with 0 ≤ x ≤1. By employing the FP-LAPW method, we determine various optical parameters for the ternary alloys and for the end binaries. The calculated static dielectric constants and optical band gaps for Zn1_xTMxTe （TM = Fe, Co） have an inverse relation that verifies the Penn model. We find that the static dielectric constant is nearly equal to the square of the static refractive index, and both increase with TM content. Furthermore, we also find a slight shift of peaks to a higher energy region with increasing TM concentration. The decreasing band gap and high value of the absorption in the visible region of electromagnetic spectrum make these alloys suitable for photonic and solar cell applications.

Magnetism,optical,and thermoelectric response of CdFe_2O_4by using DFT scheme

Comparative analysis of electronic, magnetic, optical, and thermoelectric properties of CdFe2O4, calculated by em- ploying PBEsol ＋ mBJ has been done. The PBEsol reveals metallic nature, while TB-mBJ illustrates ferromagnetic semiconducting behavior. The reasons behind the origin of ferromagnetism are explored by observing the exchange, crystal field, and John-Teller energies. The optical nature is investigated by analyzing dielectric constants, refraction, absorption coefficient, reflectivity, and optical conductivity. Finally, thermoelectric properties are elaborated by describing the electri- cal and thermal conductivities, Seebeck coefficient, and power factor. The strong absorption for the visible energy and high power factor suggest CdFe2O4 as the potential candidate for renewable energy applications.