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Visualizing rattling in PrOs$$_4$$Sb$$_{12}$$ by single crystal neutron diffraction and maximum-entropy analysis

Kaneko, Koji   ; Metoki, Naoto   ; Kimura, Hiroyuki*; Noda, Yukio*; Matsuda, Tatsuma; Kogi, Masafumi*

In order to obtain a detailed picture of rattling in PrOs$$_4$$Sb$$_{12}$$, a single crystal neutron diffraction experiment and a maximum-entropy analysis were carried out. At room temperature, a widely distributed anisotropic Pr nuclear density in the Sb icosahedron cage was revealed. An unusual trapezoidal form in the cross-sectional density profile of Pr clearly demonstrates the presence of strong anharmonicity in the Pr potential, in which the $${langle}1,1,1{rangle}$$ direction has the maximum spread. The highest density is found at an off-center position along the same direction. The Pr density distribution becomes isotropic and sharp by cooling down to 8 K. Moreover, the highest density of Pr at 8 K is found at the center of the cage. The obtained nuclear density distribution and its temperature variation indicate that the rattling in PrOs$$_4$$Sb$$_{12}$$ is a strong anharmonic thermal motion without an off-center potential minimum.

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Category:Physics, Multidisciplinary

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