Investigation of dopant incorporation at SrSnO3 compound

Strontium Stannate as an Alternative Anode Material for Li-Ion Batteries

“…As shown in Table , norm-conserving approximation results in more realistic reproduction of the lattice parameters and the energy gap. The lattice parameters obtained by the RPBE functional and the force-field approach show less deviations with respect to the values reported in the literature. ,, Lattice parameters of a = 5.76 Å, b = 8.11 Å, and c = 5.69 Å are obtained using a similar force-field setup, , and they are also in good agreement with the experiment . Consequently, the results of cell parameters confirm that the approximations adopted in this work are able to reproduce the main lattice properties of pristine SrSnO 3 .…”

“…Lattice static calculations are performed using the general utility lattice program (GULP) . Interatomic potential parameters (force-field) to model the ion interactions are taken from the literature. , The short-ranged interactions are represented by Buckingham-type potentials, while the long-range interactions are treated by Coulombic forces. For static simulations, the shell model is included to consider ion polarization for the O–O interactions .…”

“…Regarding theoretical methods to approach these mechanisms, it is well-known that atomistic simulations constitute a powerful tool to study physicochemical properties of compounds, as well as other processes such as transport, defect chemistry, mechanical stability, and electronic properties. − Density functional theory (DFT) is equally efficient to study the ground-state properties of small system compounds. ,− Force-field-based static simulations are useful to study the formation, defect energetics, and optimal migration path of ions within a given lattice structure. − Large-scale molecular dynamics (MD) simulations are suitable for predictions (or replication) of transport properties in large systems. ,,, The electronic band structure, density of states (DOS), complex dielectric function, optical absorption, and the infrared and Raman spectra of pristine SrSnO 3 were investigated by DFT computations . Reported results agreed well with experimental observations of these properties.…”

“…Reported results agreed well with experimental observations of these properties. The defect formation was studied using static simulations of various dopants in SrSnO 3 . , These results provided an incorporation mechanism point of view, a reasonable doping strategy for reduction of the energy gap with implication in photocatalytic activities. , …”

The Trivalent Rare‐Earth Dopant in the KBaPO4 and KSrPO4 Compounds: An Atomistic Simulation Study

“…Analyzing the experimental results reported and the recent works on other materials [ 29,31–38 ] indicates that the atomistic modeling technique works well. We use this technic for examining the relative energies of substitution of trivalent RE dopant at K, Ba/Sr, and P host sites in KMPO 4 , knowing that charge compensating mechanisms are needed and all possible schemes, using Kröger−Vink notation, [ 27 ] were considered, and are summarized and shown in Table 3 .…”