First-principles investigations of the physical properties of antifluorite Li2O under various pressures

The crystal structural, electronic, elastic characteristics and the thermodynamic properties of antifluorite Li2O (α-Li2O) under various pressures are investigated by using the first-principles plane-wave pseudopotential density function theory within the generalized gradient approximation (GGA). The ground states properties are found to agree with the available experimental data and other theoretical results. Band structures reveal that α-Li2O is an indirect band gap (G–X) system. The band gap of this compound increases with increasing pressure. Furthermore, the optical properties are reported for radiation up to 30 eV. Finally, the thermodynamic properties of α-Li2O such as free energy, entropy, enthalpy, heat capacity and Debye temperature are given for reference.

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