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Angewandte Chemie v.130 no.29, 2018년, pp.9070 - 9074  

An Unusual Phase Transition Driven by Vibrational Entropy Changes in a Hybrid Organic–Inorganic Perovskite

Wei, Wenjuan (School of Physics, Huazhong University of Science and Technology, Wuhan, 430074, China ) ; Li, Wei (School of Physics, Huazhong University of Science and Technology, Wuhan, 430074, China ) ; Butler, Keith T. (ISIS Facility, Rutherford Appleton Laboratory, Harwell Oxford, Didcot, Oxfordshire, OX11 0QX, UK ) ; Feng, Guoqiang (School of Physics, Huazhong University of Science and Technology, Wuhan, 430074, China ) ; Howard, Christopher J. (School of Engineering, University of Newcastle, New South Wales, 2308, Australia ) ; Carpenter, Michael A. (Department of Earth Sciences, University of Cambridge, Cambridge, CB2 3EQ, UK ) ; Lu, Peixiang (School of Physics, Huazhong University of Science and Technology, Wuhan, 430074, China ) ; Walsh, Aron (Department of Materials, Imperial College London, Royal School of Mines, London, SW7 2AZ, UK ) ; Cheetham, Anthony K. ;
  • 초록  

    Abstract The driving forces for the phase transitions of ABX 3 hybrid organic–inorganic perovskites have been limited to the octahedral tilting, order–disorder, and displacement. Now, a complex structural phase transition has been explored in a HOIP, [CH 3 NH 3 ][Mn(N 3 ) 3 ], based on structural characterizations and ab initio lattice dynamics calculations. This unusual first‐order phase transition between two ordered phases at about 265 K is primarily driven by changes in the collective atomic vibrations of the whole lattice, along with concurrent molecular displacements and an unusual octahedral tilting. A significant entropy difference (4.35 J K −1 mol −1 ) is observed between the low‐ and high‐temperature structures induced by such atomic vibrations, which plays a main role in driving the transition. This finding offers an alternative pathway for designing new ferroic phase transitions and related physical properties in HOIPs and other hybrid crystals.


  • 주제어

    Ab-initio-Rechnungen .   Gitterdynamik .   Organisch-anorganische Hybridperowskite .   Phasenübergänge .   Schwingungsentropie.  

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