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Phase Transition and Electronic Properties of LiBH4 via First-Principles Calculations

The transition phase and electronic properties of LiBH4 were investigated by ab initio plane-wave pseudopotential density functional theory method. According to the theoretical calculation, the phase sequence Pnma → P21/c → Cc is obtained. The phase transitions Pnma → P21/c and P21/c → Cc are at the pressure of 1.64 GPa and 2.83 GPa, respectively, by total energy-volume data. As the pressure increases, the value of the band gap energy is reduced from 7.1 (Pnma) to 6.1 eV (Cc). Moreover, the electronic properties of the high pressure phases are discussed. The electronic properties are linked to the band gap energy, total (partly) density of states and atoms (bond) populations.