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

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The structural stability, thermodynamic, electronic, and optical properties of NaH with rock salt (B1) structure and cesium chloride (B2) structure under high pressure are investigated by first-principles calculations using norm-conserving pseudopotential applying a generalized gradient approximation (GGA) for exchange and correlation. Through the analysis of energy–volume variation, we find the phase transition of NaH from B1 to B2 structure occurs at 32.3GPa, which in good agreement with the diamond-anvil-cell high-pressure experimental value of 29.3±0.9GPa [Phys. Rev. B 36 (1987) 7664]. By using the quasi-harmonic Debye model, the thermodynamic properties including the Debye temperature ΘD, heat capacity CV, thermal expansion coefficient α, and Grüneisen parameter γ are successfully obtained in the temperature range from 0 to 700K and pressure ranges from 0 to 32GPa and 33 to 100GPa for NaH B1 and B2 phases, respectively. Analysis of band structures suggests that the NaH has an indirect band gap that the valence band maximum is at the W point and the conduction minimum locates at L point. The calculated energy gaps is very close to that value obtained in recent full potential augmented plane wave calculations. The optical properties including dielectric function ɛ(ω), absorption coefficient α(ω), reflectivity coefficient R(ω), and refractive index n(ω) are also calculated and analyzed.