14 March 2016 Ab initio molecular dynamics simulations of femtosecond-laser-induced anti-Peierls transition in antimony
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Abstract
Antimony is an interesting elemental crystal because, in its ground state, it is stabilized by a Peierls distortion. Here we perform density-functional-theory molecular dynamics simulations of this intriguing material before and after femtosecond-laser excitation using a simulation box with N = 864 atoms and periodic boundary conditions, where the atoms are treated in the Γ-point approximation and the electrons are integrated over 8 k points. After an appropriate initialization of the atoms in the harmonic approximation we thermalize our system during 20 picoseconds. Then an intense femtosecond-laser excitation is simulated by instantaneously raising the electronic temperature to 8000 Kelvin. Our results show a laser-induced anti-Peierls transition.
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Eeuwe S. Zijlstra, Tobias Zier, Bernd Bauerhenne, Sergej Krylow, Martin E. Garcia, "Ab initio molecular dynamics simulations of femtosecond-laser-induced anti-Peierls transition in antimony", Proc. SPIE 9735, Laser Applications in Microelectronic and Optoelectronic Manufacturing (LAMOM) XXI, 97350K (14 March 2016); doi: 10.1117/12.2214668; https://doi.org/10.1117/12.2214668
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