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The equilibrium structure of the compound Li 2 O 2 has been obtained via minimization of the total energy within the local density approximation (LDA) based on density functional theory (DFT). The calculated lattice parameters are in excellent agreement with available values. The elastic properties of Li 2 O 2 are investigated. Values of all independent elastic constants (C 11 , C 12 , C 13 , C 33 and C 44 ) as well as bulk moduli in the a and c directions are predicted. Our calculated elastic properties suggest that the compound Li 2 O 2 is slightly anisotropic but can be considered as an isotropic material compared with other highly anisotropic materials. The electronic properties, including the density of states and energy band structure, are obtained and we find that this compound behaves as a semiconductor.

The equilibrium structure of the compound Na2Ti3O7 has been obtained via the minimization of the total energy within Local Density Approximation (LDA) based on Density Functional Theory (DFT), the calculated equilibrium volume are in agreement with available experimental value. In the meantime, the thermodynamic properties under high temperature and high pressure are investigated applying nonempirical Debye model combining with the first principle theory in the quasi‐harmonic approximation. The evaluated equilibrium volume using this model agrees with the value obtained from ab intio and from experiment. The results demonstrate that this method can provide reliable predictions for the temperature and pressure dependence of these quantities such as the equation of state (EOS), the entropy, the isothermal bulk modulus, the heat capacity, and the thermal expansion in detail. In addition, the calculated thermodynamic properties are all in agreement with available experimental data. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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