Effects of the phase transition on the structural, mechanical, electronic and vibrational properties of the CaSnO3 perovskite: Study under hydrostatic pressure

Effects of High Hydrostatic Pressure on the Structural, Electronic, and Elastic Properties, and Li-Ion Diffusion Barrier of Lithium Lanthanum Titanate Electrolytes: A DFT Study

“…This trend has also been reported in the CaSnO 3 perovskite. 31 This suggests that it is necessary to add energy to the physical system to maintain the oxidation state n of the oxygen anions, such that n > 2−, and therefore, the intensity of the covalent and ionic interactions are decreased. This is the driving force that produces the changes in the structural and electronic properties previously described.…”

“…From B H and G H values, we obtained other mechanical parameters such as Pugh's criterion, Young's modulus (E), Poisson's ratio (v), and Vickers hardness (H v ) through the following equations 31,44,70,[88][89][90] :…”

“…). [90][91][92] The quantification of the mechanical resistance is obtained through the E. 31 v indicates the behaviour of the bonds in the compound, either ionic-covalent (0.16 ⩾ v ⩾ 0.30) or metallic (v ⩾ 0.33), 89 and H v indicates the SSE hardness.…”

“…28 Recently, many theoretical atomic-scale works about hydrostatic pressure effects on ABO 3 perovskites have been of great interest because the physical properties (structural, electronic, elastic, and so on) can be modulated by manipulating the applied pressure. [29][30][31][32][33][34][35][36][37][38][39][40][41] Theoretical results have shown that Li-Sn or P compounds under hydrostatic pressure (up to 20 GPa) generate Li-richer stable and metastable that prevent mechanical degradation and electrochemical pulverization of Sn or P, improving the overall performance of Li-ion batteries. 42,43 Liu et al 44 studied the hydrostatic pressure effects on the structural and elastic properties of LaTiO 3 perovskite (LTO) using Density Functional Theory (DFT), i.e., LLTO with x = 0.…”

“…1a), the number 4 in the denominator indicates the number of TiO 6 octahedrons in the unit cell, so oct 〈∆ 〉 is an average value of the octahedral distortion. Likewise, i oct ∆ can be calculated as 31 :…”