Physica Status Solidi (b), 2005-07, Vol.242 (9), p.1857-1863
2005
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- Autor(en) / Beteiligte
- Titel
- Li2O at high pressures: structural properties, phase-transition, and phonons
- Ist Teil von
- Physica Status Solidi (b), 2005-07, Vol.242 (9), p.1857-1863
- Ort / Verlag
- Berlin: WILEY-VCH Verlag
- Erscheinungsjahr
- 2005
- Quelle
- Wiley Online Library Journals Frontfile Complete
- Beschreibungen/Notizen
- 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)
- Sprache
- Englisch
- Identifikatoren
- ISSN: 0370-1972eISSN: 1521-3951DOI: 10.1002/pssb.200461786Titel-ID: cdi_proquest_miscellaneous_29301848
- Format
- –
- Schlagworte
- 61.50.Ah, 61.50.Ks, 63.20.-e, 78.30.Hv, Condensed matter: electronic structure, electrical, magnetic, and optical properties, Condensed matter: structure, mechanical and thermal properties, Electron states, Equations of state, phase equilibria, and phase transitions, Exact sciences and technology, Lattice dynamics, Methods of electronic structure calculations, Phonon states and bands, normal modes, and phonon dispersion, Phonons and vibrations in crystal lattices, Physics, Solid-solid transitions, Specific phase transitions