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Center for Nonlinear Studies |
We discuss a practical, new method for calculating vibrational mode lifetimes in insulating solids. The approach is based on a recursion method analysis of the Liouvillian. In practical terms, the calculation is accomplished by evaluating ensemble averages of specific operators, meaning that the entire calculation is to be done with Monte Carlo, given a means of calculating energies and forces. We discuss the results of evaluating this method for both simple lattice models and more realistic interatomic potentials. This technique should make possible the calculation lifetimes for even complex materials and complex structures. Furthermore, the formalism leads to interesting insights into how vibrational energy is thermalized.
[See Dickel & Daw, Comp Mat Sci, v47 p698 and v49 p445 (2010); Yang, Harrison, Dickel, & Daw, Comp Mat Sci, v89 p12 (2014).]
The authors acknowledge support from the Dept. of Energy under grant DE-SC0008487.
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