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            Qi, Ji; Dong, Baojuan; Zhang, Zhe; Zhang, Zhao; Chen, Yanna; Zhang, Qiang; Danilkin, Sergey; Chen, Xi; He, Jiaming; Fu, Liangwei; et al (, Nature Communications)Abstract A solid with larger sound speeds usually exhibits higher lattice thermal conductivity. Here, we report an exception that CuP2has a quite large mean sound speed of 4155 m s−1, comparable to GaAs, but single crystals show very low lattice thermal conductivity of about 4 W m−1K−1at room temperature, one order of magnitude smaller than GaAs. To understand such a puzzling thermal transport behavior, we have thoroughly investigated the atomic structures and lattice dynamics by combining neutron scattering techniques with first-principles simulations. This compound crystallizes in a layered structure where Cu atoms forming dimers are sandwiched in between P atomic networks. In this work, we reveal that Cu atomic dimers vibrate as a rattling mode with frequency around 11 meV, which is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low lattice thermal conductivity.more » « less
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