Effect of pressure on structural, elastic and mechanical properties of cubic perovskites XCoO3 (X = Nd, Pr) from first-principles investigations

Structural, Electronic, Elastic, and Optical Properties of Cubic BaLiX₃ (X = F, Cl, Br, or I) Perovskites: An <i>Ab-initio</i> DFT Study

“…This fact has been anticipated since it is wellknown that the two constants are directly proportional to the Young modulus. Also, the values of the second constant μ resemble those of the shear modulus, which was true for many other isoelectronic compounds presented in Refs [92][93][94][95].…”

A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

“…As expected, this relationship is also confirmed in the current study, and has been reported for various isoelectronic materials. 73–76…”

“…As expected, this relationship is also conrmed in the current study, and has been reported for various isoelectronic materials. [73][74][75][76] Furthermore, the 3D elastic properties such as the linear compressibility, shear modulus and Young's modulus, of the compounds were also calculated and the results are visualized using the ELATE program (Fig. 6).…”

The Pressure‐Induced Structural Stability, Mechanical, and Optoelectronic Properties of Pb2ScTaO6 Perovskite: a Density Functional Theory Study

“…Further studies have explored both the crystal phase and optoelectronic properties of Pb 2 ScTaO 6 compounds. [26,27] While significant attention has been devoted to understanding the effects of pressure on related properties, [33,34] it is noteworthy that theoretical investigations examining the influence of pressure on Pb 2 ScTaO 6 are conspicuously absent from the literature. This gap in research underscores the importance of investigating the deformation behavior of materials under compression, offering an intriguing avenue to gain deeper insights into the principles of solid-state physics and to assess fundamental parameters more accurately.…”