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Lattice Dynamics with Three-Body Forces: Solid Xe and Kr

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3 Author(s)
Barker, J.A. ; San Jose Research Laboratory, Monterey and Cottle Roads, San Jose, California 95153, USA ; Klein, M.L. ; Bobetic, M.V.

Phonon dispersion curves, elastic constants, and the pV isotherms are calculated for solid Xe and Kr at 0 K using quasiharmonic lattice dynamics derived from multiparameter pair potentials. The computations account for the Axilrod-Teller-Muto three-body triple-dipole forces that arise in third-order perturbation theory. Approximate allowance is also made for anharmonic effects and, in the case of Xe, for three-body, third-order, dipole-quadrupole interactions and the three-body dipole interactions that arise in fourth-order perturbation theory. The over-all agreement with experimental phonon data is good except, in the case of xenon, for the lowest-energy phonons in the [110] direction. This has the consequence that the shear elastic constant (C11 − C12)/2 and the zero temperature Debye theta are somewhat lower than current experimental values.

Note: The Institute of Electrical and Electronics Engineers, Incorporated is distributing this Article with permission of the International Business Machines Corporation (IBM) who is the exclusive owner. The recipient of this Article may not assign, sublicense, lease, rent or otherwise transfer, reproduce, prepare derivative works, publicly display or perform, or distribute the Article.  

Published in:

IBM Journal of Research and Development  (Volume:20 ,  Issue: 3 )