Ab initio molecular dynamics simulations of femtosecond-laser-induced anti-Peierls transition in antimony

Eeuwe S. Zijlstra; Tobias Zier; Bernd Bauerhenne; Sergej Krylow; Martin E. Garcia

doi:10.1117/12.2214668

14 March 2016 Ab initio molecular dynamics simulations of femtosecond-laser-induced anti-Peierls transition in antimony

Eeuwe S. Zijlstra, Tobias Zier, Bernd Bauerhenne, Sergej Krylow, Martin E. Garcia

Proceedings Volume 9735, Laser Applications in Microelectronic and Optoelectronic Manufacturing (LAMOM) XXI; 97350K (2016) https://doi.org/10.1117/12.2214668
Event: SPIE LASE, 2016, San Francisco, California, United States

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.

Citation Download Citation

Eeuwe S. Zijlstra, Tobias Zier, Bernd Bauerhenne, Sergej Krylow, and 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); https://doi.org/10.1117/12.2214668

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