Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX₃ (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

Abstract

The electronic properties of magnetic cubic AuCu3 type GdX3 (X = In, Sn, Tl, and Pb) have been studied using first principles calculations based on density functional theory. Because of the presence of strong on-site Coulomb repulsion between the highly localized 4f electrons of Gd atoms, we have used LSDA + U approach to get accurate results in the present study. The electronic band structures as well as density of states reveal that the studied compounds show metallic behavior under ambient conditions. The calculated density of states at the Fermi level N(EF) shows good agreement with the available experimental results. The calculated electronic charge density plots show the presence of ionic bonding in all the compounds along with partial covalent bonding except in GdIn3. The complex optical dielectric function’s dispersion and the related optical properties such as refractive indices, reflectivity, and energy-loss function were calculated and discussed in detail.

First principle study of lead‐free double perovskites halidesRb2Pd(Cl/Br)6for solar cells and renewable energy devices: A quantumDFT

“…Therefore, the electronegative disparities between Rb‐Cl and Rb‐Br are 2.34 and 2.14, while Pd‐Cl and Pd‐Br are 0.96 and 0.76. Therefore, Rb‐Cl/Br has ionic banding and Pd‐Cl/Br has covalent bonding as explain above from electron density plots 56,57 …”

“…Therefore, Rb-Cl/Br has ionic banding and Pd-Cl/Br has covalent bonding as explain above from electron density plots. 56,57 In current article, we have explored optical and transport properties of lead-free variant perovskites for Rb 2 PdCl 6 and Rb 2 PdBr 6 first time for solar cells and thermoelectric applications. The Goldschmidt TF and negative formation energy confirmed the stability of these materials.…”

Structural, electronic, and elastic properties of Tetragonal Sr0.5Be0.5TiO3: Ab-initio calculation.

“…The conduction bands are dominated by three-fold degenerate Ti-3d-t 2g orbitals, which hybridize with Sr-3d and O-2s and Be-3s Table IV, show the Comparison of our calculated bandgap values with different types of approximations. Electron density indicates the nature of the bond among different atoms [27]. Figure 5 exposures the charge density behaviors in 2D, which is determined in the (100) plane for our compound, indicating the sign of the covalent bond in the studied compound.…”

“…The calculated elastic constants for several tetragonal structure compounds using the Tetra-elastic package are presented in Table V, the focus was on the Voigt-Reuss-Hill (VRH) approximation for its widely used [28]. The Pugh's criterion (G/B ratio) was proposed as an empirical malleability measure of polycrystalline materials [27]: if G/B< 0.5, a material behaves in a ductile manner, and vice versa, if G/B> 0.5, a material demonstrates brittleness. In our case, according to this indicator (G/B∼ 0.7), Sr 0.5 Be 0.5 TiO 3 will behave as a Brittle material.…”

Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks

“…For example, ECD was used to predict eight materials properties by using the Fourier coefficients of the planar averaged Kohn–Sham charge density fingerprint features . Abraham et al calculated 2D charge density to predict the chemical bonding and charge transfer in magnetic compounds. However, both approaches failed to take advantage of the flexibility of the 3D representation .…”