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Vibrational pocket modes: predictions by the embedded crystallite method and their experimental observation

Grant, AR; Sievers, AJ; Harding, JH; Sangster, MJL; (1998) Vibrational pocket modes: predictions by the embedded crystallite method and their experimental observation. Physical Review Letters , 81 (17) 3687 - 3690. 10.1103/PhysRevLett.81.3687. Green open access

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Abstract

Simulation studies based on the embedded crystallite method are used to predict, with no free parameters, complex dynamical behavior for a simple alkali halide defect system, Na+ in KI. Far infrared spectroscopic measurements, including uniaxial stress, confirm the predicted vibrational properties, indicating that this methodology can readily be used for complex and extended defects in ionic crystals.

Type: Article
Title: Vibrational pocket modes: predictions by the embedded crystallite method and their experimental observation
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.81.3687
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.81.3687
Language: English
Additional information: © 1998 The American Physical Society
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/57905
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