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• W2126951665 abstract "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. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
• W2126951665 created "2016-06-24" @default.
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• W2126951665 date "2005-07-01" @default.
• W2126951665 modified "2023-09-30" @default.
• W2126951665 title "Li2O at high pressures: structural properties, phase-transition, and phonons" @default.
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• W2126951665 doi "https://doi.org/10.1002/pssb.200461786" @default.
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