Pressure-induced ferroelastic phase transition in SnO2 from density functional theory.
作者： Lei Yang , Weiliu Fan , Yanlu Li , Lei Wei , Xian Zhao
DOI: 10.1063/1.4871896
关键词:
摘要: High-pressure ferroelastic transition of rutile- to CaCl2-type SnO2 is investigated within density functional theory and Landau free energy theory. The calculated map around the ground state successfully used clarify softening mechanism B1g mode (order parameter Q) coupling between soft transverse acoustic (TA) (strain ɛ). It found that Sn-O-Sn bending induced effectively slows excess increase caused by bond stretching, while TA further decreases since lattice distortion strain ɛ minimizes SnO6 octahedral distortion. Q Gibbs interpreted as sum stretching energy, energy.
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