Characterization of the High-Pressure Structures and Phase Transformations in SnO2. A Density Functional Theory Study
作者： L. Gracia , A. Beltrán , J. Andrés
DOI: 10.1021/JP067443V
关键词:
摘要: Theoretical investigations concerning the high-pressure polymorphs, equations of state, and phase transitions SnO2 have been performed using density functional theory at B3LYP level. Total energy calculations geometry optimizations carried out for all phases involved, following sequence structural from rutile-type (P42/mnm) driven by pressure has obtained (the transition is in parentheses): → CaCl2-type, Pnnm (12 GPa) α-PbO2-type, Pbcn (17 pyrite-type, Pa3 ZrO2-type orthorhombic I, Pbca (18 fluorite-type, Fm3m (24 cotunnite-type II, Pnam (33 GPa). The highest bulk modulus values, calculated fitting pressure−volume data to second-order Birch−Murnaghan equation correspond cubic pyrite fluorite-type with values 293 322 GPa, respectively.
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