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

Antonio, J. E.; Muñoz, H.; Rosas-Huerta, J.L.; Cervantes, J. M.; León-Flores, J.; Romero, M.; Arévalo-López, E.P.; Carvajal, E.; Escamilla, R.

doi:10.1016/j.jpcs.2022.110594

Cited by 5 publications

(7 citation statements)

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“…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.…”

Section: Electrolyte (Approximation)mentioning

confidence: 99%

“…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] :…”

Section: Electrolyte (Approximation)mentioning

confidence: 99%

“…). [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.…”

Section: Electrolyte (Approximation)mentioning

confidence: 99%

“…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.…”

mentioning

confidence: 99%

“…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 :…”

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confidence: 99%

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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

Cervantes,

Antonio,

Rosas-Huerta

et al. 2023

J. Electrochem. Soc.

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Lithium lanthanum titanate perovskites (LLTO) are excellent solid electrolytes because of their good ionic conductivity and elasticity. Here, the effects of high hydrostatic pressure and the impact of the position of Li impurities on the structural, electronic, elastic, and Li-ion diffusion properties of LaTiO3 perovskite (LTO) and its LLTO substitutional solid solutions, were studied. Density-functional theory (DFT) and Hubbard-corrected local density approximation (LDA+U) were used. Due to hydrostatic pressure, the octahedral distortion of LTO, LLTO-layered (L), and -rock-salt (RS) electrolytes decreases, while it increases for the LLTO-columnar (C). On the other hand, the energy band gap (Eg) of LTO and LLTO-C decrease as hydrostatic pressure increases. For the LLTO-L, Eg increases with pressure. For the LLTO-RS, Eg decreases from zero to 20 GPa and increases from 20 to 30 GPa. Pugh’s criterion indicates that all systems are ductile regardless of applied pressure. Poisson’s ratio shows that bonds in the LTO are metallic, and LLTO-C is ionic-covalent. Likewise, LLTO-L and -RS electrolytes have a transition from ionic-covalent to metallic behavior, as pressure increases. Li-ion diffusion barriers of LLTO electrolytes increase with increasing hydrostatic pressure, indicating a decrease in Li ionic conductivity.

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Section: Electrolyte (Approximation)mentioning

confidence: 99%