First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites

Abstract

A comparative study on mechanical, thermodynamic, electronic, and optical properties has been performed on various compounds having an ABO3, where A = Ba, Ca, Sr and B = Ce, Ti, Zr, perovskite structure using first-principles calculations. These materials’ properties have been thoroughly investigated for their ground states under the same computational parameters. The computed lattice parameters in the ground state agreed with other theoretical studies. Elastic moduli, ductility or brittleness, elastic anisotropy, mechanical stability, and stiffness of solid materials are studied. Enthalpy (H), entropy (S), and free energy (F) were reported from the vibrational properties of the materials. The temperature-dependent heat capacity and Debye temperature are investigated. The electronic band structure as a function of energy, of different perovskite structures at the ground state, is also studied. From this study, the ABO3 perovskite has emerged as the most promising material for applications in optoelectronics, photonics, and mechanical and thermoelectric devices.

Surface Geometry, Electronic and Thermodynamic Properties of SrCeO3 (001): First-Principles Calculation

“…The surfaces of the SrO 2 and CeO termination layer are shown in Figure 1 (a) and 1 (b), respectively. The calculated lattice constant of SrCeO 3 is determined to be 4.437 Å, which matches well with the calculated results of 4.43 Å [9] and the experimental results of 4.27 Å [10] in other literature. This result is used in the subsequent theoretical calculation of SrCeO 3 (001).…”

Si‐Based High‐Entropy Anode for Lithium‐Ion Batteries

“…Another useful parameter to determine if a material is brittle or ductile is the Pugh's ratio (B/G) (the greater the value, the better the ductility). [73] In fact, the calculations on this ratio confirm that lithiated HEA has a higher ductility than Li 15 (Si/Ge) 4 , with its value increasing from 1.39 to 1.54. The details of calculated mechanical proprieties are shown in Table 2.…”

Enhancement in physical properties of Pb-Based Perovskite Oxides ($PbGeO_{3}$): Ab initio Calculation

“…Another index of brittleness/ductility is the Cauchy pressure (C"). The positive and negative values of C" are, respectively, related to the ductility and brittleness nature [42]. The parameter of Poisson's ratio (ν) is also a significant factor to distinguish the ductility/brittleness of materials with its critical value which is 0.26.…”