Abstract
Equilibrium structures of nitric-acid crystals are computed using the self-consistent-charges density-functional tight-binding model, with applied external pressures in the range 0-60 GPa. The picture emerging from the calculations and previously available Raman data is a two-step pressure-induced ionization of HNO 3 to H + and NO - 3. At 10 GPa, 75% of the molecules get ionized. In a second step, around 30 GPa, the crystal undergoes a transition to a new phase leading to complete ionization. This transition is driven by proton tunneling.
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