DFT study of SmXO₃ (X = Al and Co) for elastic, mechanical and optical properties

Abstract

The first-principles study of cubic perovskites SmXO3 (X = Al and Co) for elastic, mechanical and optical properties is done in the framework of density functional theory (DFT). Optimized structural parameters are obtained first to find mechanical and optical properties of the materials. These obtained structural parameters are in accordance with the published data. The cubic elastic parameters C[Formula: see text], C[Formula: see text] and C[Formula: see text] are then calculated by using generalized gradient approximation (GGA) as an exchange correlation functional in Kohn–Sham equations. Poisson’s ratio, shear modulus, Young’s modulus and anisotropic factor are deduced from these elastic parameters. These compounds are found to be elastically anisotropic and SmAlO3 is brittle while SmCoO3 is ductile. Their covalent nature is also discussed by using Poisson’s ratio. In addition, optical properties like absorption coefficient, extinction coefficient, energy loss function, dielectric function, refractive index, reflectivity and optical conductivity are studied. This study predicts that SmAlO3 and SmCoO3 are suitable for optoelectronic devices.

First-principles calculations of electronic structure and optical and elastic properties of the novel ABX3-type LaWN3perovskite structure

“…For LaWN 3 , the Young's modulus E H is smaller than in other functional materials. [58][59][60][61][62][63][64][65] In our calculation of B x /G x , the Pugh values of LaWN 3 are higher than the critical value of 1.75 proposed by Pugh, 66 showing a certain ductility in LaWN 3 .…”

Insight into various properties of rare‐earth–based inverse perovskites Gd 3 AlX (X = B, N)

“…Recently, they are emerging as potential applicants for topological insulators and three‐dimensional Dirac electron systems . A series of rare‐earth–based inverse perovskites have been studied for various properties to find vital application in various fields . Several inverse perovskites have been prepared, characterized, and studied like A 3 NIn, A 3 NSn, and A 3 XAl, where (A = Sc, La, Ce, Pr, Nd, Sm, Gd‐Tm, Lu) and (X = C, N, O).…”

“…17 A series of rare-earth-based inverse perovskites have been studied for various properties to find vital application in various fields. [18][19][20][21][22][23] Several inverse perovskites have been prepared, characterized, and studied 24,25 like A 3 NIn, A 3 NSn, and A 3 XAl, where (A = Sc, La, Ce, Pr, Nd, Sm, Gd-Tm, Lu) and (X = C, N, O). The electronic and magnetism properties of Gd 3 AlX (X = B, N) were investigated by Kacimi et al 26 We have further extended the investigation on these materials for elastic, thermodynamic, thermoelectric, and optical properties for various applications.…”

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

“…This function usually has high value at the plasma frequency [39]. The loss of energy is low (almost zero) at small and high energy values but the loss of energy is maximum at intermediate value energy as we shown in the figure 11.…”

“…All these peaks results of the real and imaginary parts from intra-band transitions. It is observed that RuCrX are optically active only at small energies [39]. The high value of static dielectric constant [ò 1 (0)] also confirm the metallic nature of these alloys.…”