The Thermal Metal-Insulator Phase Transition In (Edo-Ttf)(2)Pf6
MOLECULAR PHYSICS(2017)
摘要
The thermal metal-insulator phase transition in the -stacked (EDO-TTF)(2)PF6 charge transfer salt is of the Peierls type. It is related to geometrical reorganisations and charge ordering phenomena. We report that dimerising displacements are involved in the mechanism of this transition. By using periodic quantum chemical calculations, we find a double well potential in which dimerisation and charge localisation become manifest. By analysing the nuclear wavefunctions we discuss the mechanism of the phase transition in terms of thermal fluctuations.[GRAPHICS].
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关键词
(EDO-TTF)(2)PF6, phase transition, Peierls, dimerising displacement, double well potential
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