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Proceedings Paper

Ab initio molecular dynamics simulations of femtosecond-laser-induced anti-Peierls transition in antimony
Author(s): Eeuwe S. Zijlstra; Tobias Zier; Bernd Bauerhenne; Sergej Krylow; Martin E. Garcia
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Paper 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.

Paper Details

Date Published: 14 March 2016
PDF: 6 pages
Proc. SPIE 9735, Laser Applications in Microelectronic and Optoelectronic Manufacturing (LAMOM) XXI, 97350K (14 March 2016); doi: 10.1117/12.2214668
Show Author Affiliations
Eeuwe S. Zijlstra, Univ. Kassel (Germany)
Tobias Zier, Univ. Kassel (Germany)
Bernd Bauerhenne, Univ. Kassel (Germany)
Sergej Krylow, Univ. Kassel (Germany)
Martin E. Garcia, Univ. Kassel (Germany)

Published in SPIE Proceedings Vol. 9735:
Laser Applications in Microelectronic and Optoelectronic Manufacturing (LAMOM) XXI
Beat Neuenschwander; Stephan Roth; Costas P. Grigoropoulos; Tetsuya Makimura, Editor(s)

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