TY - JOUR
T1 - Ab-initio molecular-dynamics of liquid and amorphous semiconductors
AU - Buda, F.
AU - Chiarotti, G. L.
AU - Štich, I.
AU - Car, Roberto
AU - Parrinello, M.
N1 - Funding Information:
This work has been supported by the collaborative project SISSA-CINECA, under the sponsorship of the Italian Ministry for Public Education, and by the European Research Office of the U.S. Army.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1989/12/1
Y1 - 1989/12/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0024796131&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0024796131&partnerID=8YFLogxK
U2 - 10.1016/0022-3093(89)90053-7
DO - 10.1016/0022-3093(89)90053-7
M3 - Article
AN - SCOPUS:0024796131
SN - 0022-3093
VL - 114
SP - 7
EP - 12
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
IS - PART 1
ER -