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<p>In this study, the structural stability and electronic, thermodynamic, and optical properties of Lithium titanium oxide<b> (</b>LiTiO<sub>2</sub>) were studied by first-principles calculations based on density functional theory (DFT). The calculated lattice constant for LiTiO<sub>2</sub> is 8.45 Å. The volume change of titanium dioxide (TiO<sub>2</sub>) equals 6.15% during lithium insertion/extraction. The relevant characteristics of the battery are 1.99 V vs. Li<sup>+</sup>/Li for the voltage and 285 Wh.kg<sup>−1</sup> for the energy density. The thermodynamic properties of LiTiO<sub>2</sub> are obtained by the semi-harmonic Debye model. The heat capacity of LiTiO<sub>2</sub> is 370 J.mol<sup>−1</sup>.K<sup>−1</sup> approximately. The value of the heat capacity is high at constant volume. Therefore, the LiTiO<sub>2</sub> can be used as a heat storage material. The Debye stiffness of LiTiO<sub>2</sub> increases as the pressure increases. As a result, LiTiO<sub>2</sub> has various properties that make it suitable to be used as a cathode material in Li-ion batteries. Some optical properties of LiTiO<sub>2</sub> compound have been measured. The dielectric constant ε<sub>1</sub>(0) for LiTiO<sub>2</sub> compound is 47 if we use the GGA-PBE approach and 74.12 if we use the DFT + U approach. In addition, the LiTiO<sub>2</sub> compound shows excellent absorption capacity in the ultraviolet region. So, the LiTiO<sub>2</sub> can be used in optical memory devices. The high reflectivity in the visible region opens the possibility of using LiTiO<sub>2</sub> as a coating material to reduce solar heating.</p>

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Stability and investigation of LiTiO2 cathode materials for lithium-ion batteries and optoelectronic devices: An ab initio calculations

  • 期刊论文

  • 发表日期：

    2025年4月2日

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  • A. Erraji,
  • R. Masrour,
  • L. Xu

摘要

In this study, the structural stability and electronic, thermodynamic, and optical properties of Lithium titanium oxide (LiTiO2) were studied by first-principles calculations based on density functional theory (DFT). The calculated lattice constant for LiTiO2 is 8.45 Å. The volume change of titanium dioxide (TiO2) equals 6.15% during lithium insertion/extraction. The relevant characteristics of the battery are 1.99 V vs. Li+/Li for the voltage and 285 Wh.kg−1 for the energy density. The thermodynamic properties of LiTiO2 are obtained by the semi-harmonic Debye model. The heat capacity of LiTiO2 is 370 J.mol−1.K−1 approximately. The value of the heat capacity is high at constant volume. Therefore, the LiTiO2 can be used as a heat storage material. The Debye stiffness of LiTiO2 increases as the pressure increases. As a result, LiTiO2 has various properties that make it suitable to be used as a cathode material in Li-ion batteries. Some optical properties of LiTiO2 compound have been measured. The dielectric constant ε1(0) for LiTiO2 compound is 47 if we use the GGA-PBE approach and 74.12 if we use the DFT + U approach. In addition, the LiTiO2 compound shows excellent absorption capacity in the ultraviolet region. So, the LiTiO2 can be used in optical memory devices. The high reflectivity in the visible region opens the possibility of using LiTiO2 as a coating material to reduce solar heating.