Structural, electronic, magnetic and elastic properties of xenon-based fluoroperovskites XeMF₃ (M = Ti, V, Zr, Nb) via DFT studies

Abstract

In this work, the structural, electronic, magnetic and elastic properties of the xenon-based fluoroperovskites XeMF3 (M = Ti, V, Zr, Nb) have been studied using density functional theory.

A first principles study of structural, electronic, elastic, thermal and optical properties of SiZr O3 and GeZr O3

“…It is vital property as it provides valid information regarding the refractive nature of the compound. Thus, a decrease in energy of the incoming photons is observed when the refractive index of the material is above unity [56,57]. The values of n(ω) for SiZrO 3 and GeZrO 3 at 0 eV are 2.95 and 2.8 and is shown in figure 9(a).…”

First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF3 (X = Ru, Os)

“…From the Table 2 , it is clear that all the essential requirements, (1) C 11 – C 12 > 0, (2) 2 C 12 + C 11 > 0, and (3) C 11 and C 44 > 0, of mechanical stability have been fulfilled by the calculated elastic constants for both the materials. 26 From the mechanical results of the presently studied materials, it is clear that the KOsF 3 material has a greater bulk modulus ( B ) value of 89.4 N/m 2 than the KRuF 3 , so it became evident that for the same compressive force, the KRuF 3 material will show less resistance to the uniform compression. Nevertheless, the values of the E and G were found greater for the KRuF 3 material than the KOsF 3 material.…”

“…For the above said purpose, we determine the mechanical properties of KRuF 3 and KOsF 3 materials and their respective values of each mechanical property are given in Table . From the Table , it is clear that all the essential requirements, (1) C 11 – C 12 > 0, (2) 2 C 12 + C 11 > 0, and (3) C 11 and C 44 > 0, of mechanical stability have been fulfilled by the calculated elastic constants for both the materials . From the mechanical results of the presently studied materials, it is clear that the KOsF 3 material has a greater bulk modulus ( B ) value of 89.4 N/m 2 than the KRuF 3 , so it became evident that for the same compressive force, the KRuF 3 material will show less resistance to the uniform compression.…”

Investigating the Physical Properties of Thallium-Based Ternary TlXF3 (X = Be, Sr) Fluoroperovskite Compounds for Prospective Applications

“…It possesses a very simple crystalline structure and has great importance and uses in a wide range of fields. The fluoroperovskite compounds have found applications in radiation dosimeters, optical properties, − tunable laser, ferro-electricity, high-temperature super-ionic behavior, semi-conductivity, − anti-ferromagnetism, catalytic activity, piezoelectricity, , and superconducting properties. , A stable structure of perovskite compounds can be formed by taking the transition elements on “A” or “B” sites. − The crystalline structure of an exciting group of fluoroperovskite materials is mechanically stable and possesses exceptional optoelectronic capabilities that range from semiconducting (1–4 eV) to insulating (beyond 4 eV) in nature. − Recently, material scientists have shown a great interest in fluoroperovskite compounds because of their unique desirable properties. − Rehman et al investigated several physical properties of BeMF 3 , M = Ti and V, using GGA within FP-LAPW with a simulation code of WIEN2K . Some unique physical properties of Tl-based fluoroperovskite compounds TlXF 3 (X = Ca, Cd, Hg, and Mg) were reported by Khan et al while using the ab initio method for density functional theory (DFT) calculations .…”