An <I>ab initio</I> study of WO<sub>3</sub> under pressure up to 30 Gpa - Archive ouverte HAL
Article Dans Une Revue Journal of Physics: Condensed Matter Année : 2003

An ab initio study of WO3 under pressure up to 30 Gpa

Résumé

High-pressure polymorphs of WO3 have been studied with a first-principles pseudopotential method. The medium-range (0.01–20 GPa) and high-range (20–30 GPa) polymorphs have been characterized and are compared with recent experimental results. The main new feature is the appearance of a sevenfold coordinated tungsten in the high-pressure polymorph. The subtle phase transitions that were induced from Raman spectra evolutions have not been confirmed. However, changes in the W–O distances and O–W–O and W–O–W angles may explain the changes in Raman spectra.

Domaines

Matériaux
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Dates et versions

hal-00417996 , version 1 (17-09-2009)

Identifiants

Citer

Thierry Pagnier, Alain Pasturel. An ab initio study of WO3 under pressure up to 30 Gpa. Journal of Physics: Condensed Matter, 2003, 15 (19), pp. 3121-3133. ⟨10.1088/0953-8984/15/19/313⟩. ⟨hal-00417996⟩
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