Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study

@inproceedings{Silvestrelli1997StructuralDE,
  title={Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study},
  author={Pier Luigi Silvestrelli and Ali Alavi and Michele Parrinello and Daan Frenkel},
  year={1997}
}
The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to simulate laser heating of crystalline silicon. We found that a high concentration of excited electrons dramatically weakens the covalent bonding. As a result the system undergoes a melting transition to a metallic state. We studied several structural, dynamical, electronic, and bonding properties of this phase of silicon. In contrast to ordinary liquid silicon, this liquid is… CONTINUE READING