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Enthalpies difference (ΔH) using generalized gradient approximation (GGA), GGA with the Hubbard U correction (GGA + U) (U = 2 eV) and GGA + U (U = 4 eV) are shown in (a–c), respectively, as a function of pressure. Counterparts using local density approximation (LDA), LDA + U (U = 2 eV) and LDA + U (U = 4 eV) are shown in (d–f), respectively.
