Ab initio description of the first stages of laser-induced ultra-fast nonthermal melting of InSb

Applied Physics B-Lasers And Optics 93, 743 (2008)

Ab initio description of the first stages of laser-induced ultra-fast nonthermal melting of InSb

E.S. Zijlstra, J. Walkenhorst, C. Gilfert, C. Sippel, W. Toews, M.E. Garcia

Using first principles, all-electron calculations and dynamical simulations we study the behavior of solid InSb immediately after intense femtosecond excitation. First, we determine the laser-excited potential energy surfaces with high accuracy for different electronic temperatures (corresponding to different laser fluences). Then, we demonstrate that, although most phonon modes become only slightly softened even for high electron temperatures, the transverse acoustic modes at the boundary of the Brillouin zone undergo dramatic changes and become unstable. This is the origin of nonthermal melting. Based on these results, the dynamics during the first hundreds of femtoseconds after laser excitation can be unambiguously elucidated. Our results are in agreement with recent experiments and support the predictions made by Stampfli and Bennemann for silicon.

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http://dx.doi.org/10.1007/s00340-008-3294-x