Insight into the Structural, Electronic, Elastic, Mechanical, and Thermodynamic Properties of XReO₃ (X = Rb, Cs, Tl) Perovskite Oxides: A DFT Study

Abstract

In the present work, perovskite oxides XReO3 (X = Rb, Cs, Tl) have been reported using density functional theory (DFT) for structural, electronic, mechanical, elastic, and thermodynamic properties. Structural optimization has been carried out using local density approximation (LDA) and generalized gradient approximation (GGA) in the scheme of Perdew, Burke, and Ernzerhof. Electronic properties have been calculated using GGA, and all the three materials were found to have metallic nature. From the elastic constants, all the three compounds were found mechanically stable in cubic structure. Poisson’s ratio (ν), Cauchy’s pressure (C12–C44) and Pugh ratio (B/G) present the ductile nature of RbReO3 and TlReO3, whereas CsReO3 was found to establish a brittle nature. These compounds were found to have an elastically anisotropic nature. The calculated melting temperatures were found to be 2851 ± 300, 2814 ± 300, and 2924 ± 300 K, respectively, for XReO3 (X = Rb, Cs, Tl). Using quasi-harmonic Debye approximation, we have calculated the pressure- and temperature-dependent variation in cell volume, bulk modulus, Debye temperature, and specific heat capacity.

Osmium Containing Double Perovskite Ba2XOsO6 (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

“…The value of Poisson's ratio for Ba 2 XOsO 6 (X = Mg, Zn, Cd) was calculated to be 0.261, 0.281 and 0.287respectively, which lies close to 0.25 and hence suggest a higher ionic behavior as inter-atomic bonding for these compounds. The obtained values of elastic constants have also been used to predict, one important thermodynamic parameter known as melting temperature [26][27][28]. The calculated value of melting temperature was found 2100 AE 300, 2105 AE 300, 1925 AE 300 K respectively for Ba 2 XOsO 6 (X = Mg, Zn, Cd).…”

“…In order to check the thermodynamic behavior quasi-harmonic Debye approximation [26][27][28] has been employed to check the temperature and pressure variation of some noteworthy thermodynamic quantities like heat at constant volume (C v ), thermal expansion (α), Grüneisen parameter (γ), Debye temperature (θ D ) and also the bulk modulus variation for these double perovskites. The variation of these parameters has been investigated under pressure and temperature.…”

“…have been reported for spintronic applications [20][21][22][23][24]. Further materials like BaMoO 3 , SrMoO 3 , XReO 3 (X = Rb, Cs, Tl), SnTaO 3 , PbMoO 3 [25][26][27][28] have been recently reported for fuel cell applications. Numerous investigations have also been reported on halide perovskites for solar cell applications like MAPbBr 3 and MAPbI 3 [29][30][31][32][33][34][35][36].…”

Exploring the Optical, Thermoelectric and Dynamic Properties of AReO3 Perovskite Compounds (A = Cs, Rb, Tl): A DFT and MD Study

“…In the present work, we study the optical, thermoelectric, and dynamic properties of perovskite oxies AReO 3 (A = Cs, Rb, Tl) as shown in Figure 1 using density functional theory (DFT) and molecular dynamics (MD). To our knowledge, these properties have not been studied before, as only properties such as mechanical, electronic structure, elastic, and thermodynamic properties have been investigated [19]. The rhenium-based perovskites were first reported by Balachandran et al [20], who discovered these perovskites through the use of machine learning and DFT.…”