Extended Data Fig. 1: DFT-BLYP phase diagram of high-pressure hydrogen. | Nature Physics

Extended Data Fig. 1: DFT-BLYP phase diagram of high-pressure hydrogen.

From: Quantum phase diagram of high-pressure hydrogen

Extended Data Fig. 1

The static lattice enthalpies are in panel (a). We report the quasi-harmonic phase-diagram of hydrogen (panel b) and deuterium (panel c). The main structures (Cmca-12, C2/c-24 and Cs-IV) are reported in all panels. In panel d, we show the anharmonic (SSCHA) entalpies of hydrogen. Shaded area represent the bootstrap procedure: raw data from simulations are randomized with a normal distribution to represent the stochastic error of the SSCHA free energy and pressure. Each randomized data is displayed as a shaded line. Errors on the transition pressures are the standard deviation over the randomized data. Panel e reports the anharmonic enthalpy of deuterium.

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