The thermal metal-insulator phase transition in (EDO-TTF)2PF6

被引：0
|
作者：
Linker, Gerrit-Jan [1 ]
van Duijnen, Piet Th. [2 ]
van Loosdrecht, Paul H. M. [3 ]
Broer, Ria [1 ]
机构：
[1] Univ Groningen, Zernike Inst Adv Mat, Dept Theoret Chem, Groningen, Netherlands
[2] Stichting Mol Quantum Mech, Leek, Netherlands
[3] Univ Cologne, Phys Inst 2, Cologne, Germany
来源：
MOLECULAR PHYSICS | 2017年 / 115卷 / 17-18期
关键词：
(EDO-TTF)(2)PF6; phase transition; Peierls; dimerising displacement; double well potential; MODEL; DYNAMICS; CHARGE;
D O I：
10.1080/00268976.2016.1263765
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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] .
引用
收藏
页码：2180 / 2184
页数：5
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