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First-principles study of high pressure phase transformations in Li 3 N

Author

Listed:
  • Y. Yan
  • J. Y. Zhang
  • T. Cui
  • Y. Li
  • Y. M. Ma
  • J. Gong
  • Z. G. Zong
  • G. T. Zou

Abstract

The lattice dynamics of lithium nitride (Li 3 N) under high pressure are extensively investigated to probe its phase transformations by using the pseudopotential plane-wave method within the density functional theory. A new second order α↦α ′ -Li 3 N phase transition is identified for the first time. The newly proposed α ′ -phase possesses a hexagonal symmetry with four ions in the unit cell having a space group of P-3m1. Further enthalpy and phonon calculations support the existence of this phase, which stabilizes in a narrow pressure range of 2.8 – 3.6 GPa at zero temperature. Upon further compression, transitions to denser packed phases of β-and γ-Li 3 N are typical first order. The analysis of the electronic densities of states suggests that all the high pressure modifications of Li 3 N are insulators and, interestingly, the typical behavior of compression is to broaden the band gap. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2008

Suggested Citation

  • Y. Yan & J. Y. Zhang & T. Cui & Y. Li & Y. M. Ma & J. Gong & Z. G. Zong & G. T. Zou, 2008. "First-principles study of high pressure phase transformations in Li 3 N," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 61(4), pages 397-403, February.
    • Handle: RePEc:spr:eurphb:v:61:y:2008:i:4:p:397-403
    DOI: 10.1140/epjb/e2008-00107-0
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