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Article Dans Une Revue physica status solidi (b) Année : 2005

Li2O at high pressures: structural properties, phase-transitions, and phonons

Karel Kunc
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I. Loa
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A. Grzechnik
  • Fonction : Auteur
K. Syassen
  • Fonction : Auteur

Résumé

A structural phase transition in Li2O, from the anti-fluorite to the anti-cotunnite structure, is evidenced by angle-dispersive synchrotron X-ray powder diffraction and supported by ab initio calculations. The equations of state E(V), P(V) and the enthalpies H(P) are determined, for both phases, using total-energy calculations based on the Projector Augmented Waves method. The calculations supply the value of the transition pressure at T = 0 and in the ideal conditions and provide detailed information on all 9 structural parameters describing the anti-cotunnite structure of Li2O at various pressures. We also report Raman frequencies, calculated for both phases and measured in the anti-fluorite phase, so as to provide a tool for monitoring the approach and the progress of the transformation.

Dates et versions

hal-00017239 , version 1 (18-01-2006)

Identifiants

Citer

Karel Kunc, I. Loa, A. Grzechnik, K. Syassen. Li2O at high pressures: structural properties, phase-transitions, and phonons. physica status solidi (b), 2005, 242 (9), pp.1857. ⟨10.1002/pssb.200461786⟩. ⟨hal-00017239⟩
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