Abstract:Pressure-induced effects in alkali hydrides are investigated using a plane-wave density functional theory method. For the first time, we have measured the inelastic neutrons scattering (INS) spectra of NaH at pressures 1 and 2 GPa and used it to validate INS simulated from the firstprinciples calculations using both local density approximation (LDA) and the generalized gradient approximation (GGA). We found that LDA describes lattice dynamics better compared to the GGA. Thermodynamic properties such as lattice… Show more
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