| Abstrakt: |
In this research, we have conducted an in-depth investigation into the structural, electronic characteristics, and thermodynamic properties of the LiTi2O4 compound using first-principles calculations grounded in density functional theory with the generalized gradient approximation. Our findings reveal that the LiTi2O4 compound possesses a calculated lattice constant of 8.407 Å. Furthermore, we have derived critical battery-related properties, including an average voltage of 1.53 V versus Li/Li+ and an energy density of 245 Wh/kg. To deepen our understanding of LiTi2O4, we have explored its thermodynamic properties employing the quasi-harmonic Debye model. These properties encompass the Debye temperature, volume variation, compressibility modulus, specific capacity, and thermal capacity. Importantly, we have observed that the Debye stiffness of LiTi2O4 increases with rising pressure. Moreover, we have conducted measurements to assess various optical properties of the LiTi2O4 compound. These properties include the absorption coefficient, photoconductivity, and reflectivity. [ABSTRACT FROM AUTHOR] |
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