Ab-initio molecular-dynamics of liquid and amorphous semiconductors

F. Buda, G. L. Chiarotti, I. Štich, Roberto Car, M. Parrinello

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

Several applications have demonstrated that a recently developed first-principles molecular dynamics method allows to predict structural, dynamical and electronic properties of non-crystalline semiconductors. In this scheme the interatomic potential is explicitely derived from the electronic ground-state. Here we discuss in particular the case of Si, both elemental and hydrogenated. The numerical results can be directly compared with several experimental data. In addition, they reveal details of the microscopic dynamics that are not directly accessible to experiment and provide insight into the bonding mechanisms that lead to the formation of the disordered structures.

Original languageEnglish (US)
Pages (from-to)7-12
Number of pages6
JournalJournal of Non-Crystalline Solids
Volume114
Issue numberPART 1
DOIs
StatePublished - Dec 1 1989

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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