Structural, thermodynamic, electronic, and optical properties of NaH from first-principles calculations

► Thermodynamic properties of NaH, especially for the B2 structure, are investigated. ► Electronic structures of NaH, especially for the B2 structure, are investigated. ► Optical properties of NaH, especially for the B2 structure, are investigated. ► The quasi-harmonic Debye model is applied to take into account the thermal effect.