Lithium aluminate has attracted researchers’ interests due to its wide applications. The structural, electronic, optical, lattice phonon thermodynamic, and thermo-conductive properties of γ-LiAlO₂ with ⁶Li-isotope substitution are investigated by density functional theory and lattice phonon dynamics. The calculated results show that γ-LiAlO₂ possesses a wide band-gap of 4.63 eV. The valence band is mainly formed by p orbitals of Li, O, and Al. The calculated lattice thermal conductivity of γ-LiAlO₂ is found to be in good agreement over a wide range of temperatures with the available experimental data. The calculated dielectric matrix shows anisotropic behavior along z and x (or y) axes. Due to the wide band-gap, the optical conductivity of γ-LiAlO₂ is mainly contributed from the electron hopping between valence-conduction bands. Substitution of ⁷Li with ⁶Li isotope in γ-LiAlO₂ leads to observable differences in the lattice phonon frequencies at higher frequencies (>8 THz) and to slight changes in corresponding thermal conductivity and the infrared and Raman spectra which are in good agreement with our experimental measured data. The relevance of these properties for tritium production through ⁶Li absorbing neutron in nuclear reactors is discussed.

铝酸锂由于其广泛的应用而引起了研究者的兴趣。γ-LiAlO的结构，电子，光学，声子晶格热力学，和热传导特性₂与⁶的锂同位素取代通过密度泛函理论和晶格声子动力学研究。所计算出的结果表明，γ-LiAlO ₂具有4.63电子伏特的宽带隙。价带主要由Li，O和Al的p轨道形成。γ-LiAlO的计算的晶格热导率₂被发现是在宽的温度范围内与实验数据的良好的一致性。计算得出的介电矩阵显示出沿z和的各向异性行为x（或y）个轴。由于宽带隙，γ-LiAlO的光电导率₂主要贡献从电子价传导带之间跳跃。的取代⁷李与⁶在γ-LiAlO锂同位素_2根引线在晶格声子的频率观察到的差异在较高频率（> 8赫兹），并在相应的热导率和在红外和拉曼光谱，它们与很好的一致性的微小变化我们的实验测量数据。讨论了这些性质与通过核反应堆中的⁶ Li吸收中子产生tri的相关性。