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We have used the code CPMD, version 3.0, developed by J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, M. Parrinello, and M. Tuckerman, at MPI für Festkörperforschung and IBM Zurich Research Laboratory (1990-1996).
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As reported in Ref. 54 the calculated bond length of the ZrO molecule is 3.235 Å by including the (Formula presented) and (Formula presented) states of Zr in the valence and 2.848 Å by freezing the (Formula presented) and (Formula presented) states in the core. The experimental ZrO bond length is 3.234 Å [K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979)].
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As reported in Ref. 54 the calculated bond length of the ZrO molecule is 3.235 Å by including the (Formula presented) and (Formula presented) states of Zr in the valence and 2.848 Å by freezing the (Formula presented) and (Formula presented) states in the core. The experimental ZrO bond length is 3.234 Å [K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979)].
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The transition pressure is given by the pressure at which the enthaply (Formula presented) of the two phases is equal. In a previous theoretical work on zirconia (Ref. 71) the transition pressure is erroneously computed by equating the energies and not the enthalpies of the two phases.
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The transition pressure is given by the pressure at which the enthaply (Formula presented) of the two phases is equal. In a previous theoretical work on zirconia (Ref. 71) the transition pressure is erroneously computed by equating the energies and not the enthalpies of the two phases.
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The geometry optimization have been performed by using the Broyden-Fletcher-Goldfarb-Shanno algorithm (Ref. 57). For the sample A0 we also checked that the structure does not change by annealing at 1900 K for 1.3 ps.
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