The structural, electronic and optical properties of monoclinic Sr2NiTeO6 double perovskite have been studied using corrected density functional theory–local density approximation with applying of Hubbard U corrected energy (DFT–LDA + U) method in plane-wave pseudopotential basis. The influence of on-site Coulomb interaction on structural, electronic and optical properties of Sr2NiTeO6 double perovskite compound, which consists of strongly localized Ni 3d electrons, were investigated. The highly Coulomb repulsion between electrons was corrected using Hubbard U parameter, varying from 0 to 8 eV for Ni 3d orbitals. The calculated results demonstrated that Sr2NiTeO6 double perovskite was sensitive to the change in U values. The optimized structural properties give a good agreement with experiment and other calculation data with lattice parameters a = 5.673 Å, b = 5.565 Å, c = 7.847 Å, α = 89.999°, β = 90.257° and γ = 90.000°. The DFT–LDA + U predicted the calculated electronic band structure of Sr2NiTeO6 was showed metallic behaviour (0 and 2 eV) and insulator behaviour (4, 6 and 8 eV). The density of state (DOS) shows that there was a significant effect on hybridization of Ni 3d and O 2p states at the conduction and valence band, respectively. Moreover, the results of optical studies such as dielectric function, absorption and reflectivity were found significant to the variation of U values applied indicates that the U values give a better description on the electronic localization of Ni 3d states. 

Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation

Structural and electrical properties of gadolinium-substituted La0.6−xGdxSr0.4MnO3 (x = 0–0.3)

Effects of Bi substitution on electroresistance behaviours in La0.8-Bi Na0.2MnO3 manganites

Effect on structural, morphological, electrical and optical properties of GdMnO3 nanoparticles induced by bismuth substitution

This Special Issue collects ten articles related to the broadly understood physical properties of intermetallic compounds [...]

https://www.mdpi.com/2073-4352/10/11/1067/pdf

Special Issue “Intermetallic Compound”

This study synthesizes the neodymium-based manganites with Bi doping, Nd1−xBixMnO3 (x = 0, 025 and 050) using the solid-state reaction route The crystal structural, morphological and magnetic properties were determined using X-ray diffraction (XRD), fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FESEM) and AC magnetic susceptibility The Rietveld refinement confirmed that the compounds were in the single-phase orthorhombic structure of the NdMnO3 with Pbnm space group and lattice parameter b increased with doping from 55571 (x = 0) to 56787 (x = 05) FTIR spectra showed that absorption bands were located within the range of 550–600 cm−1, which corresponded to the Mn–O stretching vibration FESEM exhibited homogenous compound The AC magnetic susceptibility measurement studies showed a strong antiferromagnetic (AFM) to paramagnetic (PM) transition existed at 76 K, 77 K and 67 K for samples (x = 0, 025 and 050), respectively

Effect of Bi Substitution on Structural and AC Magnetic Susceptibility Properties of Nd1−xBixMnO3

The effects of K+ substitution at the Ba-site on the structural, magnetic, and electrical properties and magnetoresistance (MR) of La0.7Ba0.3−xKxMnO3 (x = 0 and 0.04) manganites prepared via the solid-state method were investigated. Rietveld refinement of X-ray diffraction data confirmed that both samples were crystallized in the rhombohedral structure with the R3c¯ space group. In addition, the unit cell volume, V, and the average grain size also increased with K+ ions. Magnetization versus applied field (M–H) measurement was carried out, and the saturation magnetization (Ms) was found to increase from 1.81 μB/f.u. (x = 0) to 4.11 μB /f.u. (x = 0.04), implying that K+ ions strengthened the ferromagnetic (FM) interaction. Furthermore, the metal–insulator transition temperature, TMI, increased from 257 K (x = 0) to 271 K (x = 0.04). The observed behaviour may be related to the enhancement of double-exchange (DE) interaction due to the increase in Mn-O-Mn bond angle and electronic bandwidth (W), favouring the increasing rate of the eg electron hopping process. The fitting of the electrical resistivity data in the metallic region describes the significance of residual resistivity, electron–electron and electron–magnon scattering processes to elucidate the electronic transport properties. Within the insulating region, variable range hopping (VRH) and small polaron hopping (SPH) models are proposed to describe the conduction mechanism.

https://www.mdpi.com/2410-3896/7/3/51/pdf?version=1661418375

Structural, Magnetic, Electrical Properties and Magnetoresistance of Monovalent K-Substituted La0.7ba0.3- X K X Mno3 (X = 0 and 0.04) Manganite

Influence of Ag Substitution on Structural, Physical and Electrical Properties of Ndmno3

Pure and Ag-doped NdMnO3 were synthesized using the conventional solid-state reaction route to investigate the structural and physical properties of both samples. The crystal structural of both samples were determined using X-ray diffraction (XRD) and Fourier Transform Infrared spectroscopy (FTIR). The Rietveld refinement showed that the compounds crystallized in orthorhombic structure, with the decrease in volume from 233.50 (x = 0) to 231.03 (x = 0.3) with the increase of lattice parameter b from 5.56 to 5.69, respectively. FTIR spectra showed that absorption bands were located within the range of 580 - 600 cm −1, which corresponded to the Mn–O stretching vibration.

Nurul Atiqah Azhar

Papers

Effect of Bi Substitution on Structural and AC Magnetic Susceptibility Properties of Nd1−xBixMnO3

Structural, Magnetic, Electrical Properties and Magnetoresistance of Monovalent K-Substituted La0.7ba0.3- X K X Mno3 (X = 0 and 0.04) Manganite

Influence of Ag Substitution on Structural, Physical and Electrical Properties of Ndmno3

A study on structural and physical properties of NdMnO3 and Nd0.7Ag0.3MnO3