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

Y. Yan, J. Y. Zhang, T. Cui, Y. Li, Y. M. Ma (), J. Gong, Z. G. Zong and G. T. Zou

The European Physical Journal B: Condensed Matter and Complex Systems, 2008, vol. 61, issue 4, 397-403

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

Keywords: 62.50.-p High-pressure effects in solids and liquids (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1140/epjb/e2008-00107-0

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