Abstract
We performed ab initio molecular dynamics (MD) simulations to describe the ultrafast dynamics of laser-excited antimony on a supercell consisting of 864 atoms. For low laser fluences (represented in our theory by moderate electronic temperatures), we obtain the well-known oscillations of the crystal planes in the [111] direction, corresponding to the large amplitude coherent A\(_{1\rm g}\) phonon. For large fluences (high electronic temperature) below the melting threshold, simulations suggest a possible transition from the initial, Peierls-distorted A7 structure into a structure without Peierls distortion. However, fluctuations due to finite size effects prevent a clean demonstration of such a nonthermal phase transition. Therefore, and based on the ab initio results, we derived an analytical potential depending on the electronic temperature and used it to perform large-scale MD simulations in supercells containing up to 10\(^6\) atoms. The potential can clearly reproduce the nonthermal phenomena and the excitation of the A\(_{1\rm g}\) coherent phonon observed in the ab initio results. Most importantly, due to the minimization of finite size effects, our large-scale simulations predict a clean nonthermal transition from the Peierls-distorted A7 structure into a structure without Peierls distortion.
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Acknowledgements
B.B. acknowledges the support of the Otto-Braun-Fonds. The support of the computational facilities of the University of Darmstadt, Kassel and Frankfurt, is acknowledged. M.E.G acknowledges DFG though projects GA465/16-1 and GA465/18-1.
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Bauerhenne, B., Zijlstra, E.S. & Garcia, M.E. Molecular dynamics simulations of a femtosecond-laser-induced solid-to-solid transition in antimony. Appl. Phys. A 123, 608 (2017). https://doi.org/10.1007/s00339-017-1216-7
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DOI: https://doi.org/10.1007/s00339-017-1216-7