Pressure-induced phase transition in the electronic structure of palladium nitride

@article{AAberg2010PressureinducedPT,
  title={Pressure-induced phase transition in the electronic structure of palladium nitride},
  author={D. AAberg and P. Erhart and J. Crowhurst and J. M. Zaug and A. Goncharov and B. Sadigh},
  journal={Physical Review B},
  year={2010},
  volume={82},
  pages={104116}
}
  • D. AAberg, P. Erhart, +3 authors B. Sadigh
  • Published 2010
  • Physics
  • Physical Review B
  • We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite structure and is metastable down to 11 GPa. We show that the EOS cannot be accurately described within either the local density or generalized gradient approximations. The Heyd-Scuseria-Ernzerhof exchange-correlation functional (HSE06), however, provides very good agreement with experimental data. We explain the… CONTINUE READING
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    References

    Dynamical Theory of Crystal Lattices
    • 7,041
    • PDF