TY - JOUR
T1 - Structural, dymanical, and electronic properties of amorphous silicon
T2 - An ab initio molecular-dynamics study
AU - Car, R.
AU - Parrinello, M.
PY - 1988
Y1 - 1988
N2 - An amorphous silicon structure is obtained with a computer simulation based on a new moleculardynamics technique in which the interatomic potential is derived from a parameter-free quantum-mechanical method. Our results for the atomic structure, the phonon spectrum, and the electronic properties are in excellent agreement with experiment. In addition we study details of the microscopic dynamics which are not directly accessibly to experiment. We find in particular that structural defects are associated with weak bonds. These may give rise to low-frequency vibrational modes.
AB - An amorphous silicon structure is obtained with a computer simulation based on a new moleculardynamics technique in which the interatomic potential is derived from a parameter-free quantum-mechanical method. Our results for the atomic structure, the phonon spectrum, and the electronic properties are in excellent agreement with experiment. In addition we study details of the microscopic dynamics which are not directly accessibly to experiment. We find in particular that structural defects are associated with weak bonds. These may give rise to low-frequency vibrational modes.
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U2 - 10.1103/PhysRevLett.60.204
DO - 10.1103/PhysRevLett.60.204
M3 - Article
C2 - 10038475
AN - SCOPUS:4244088318
SN - 0031-9007
VL - 60
SP - 204
EP - 207
JO - Physical Review Letters
JF - Physical Review Letters
IS - 3
ER -