TY - JOUR
T1 - Charge optimized many-body potential for the Si/SiO2 system
AU - Yu, Jianguo
AU - Sinnott, Susan B.
AU - Phillpot, Simon R.
PY - 2007/2/9
Y1 - 2007/2/9
N2 - A dynamic-charge, many-body potential for the Si/SiO2 system, based on an extended Tersoff potential for semiconductors, is proposed and implemented. The validity of the potential function is tested for both pure silicon and for five polymorphs of silica, for which good agreement is found between the calculated and experimental structural parameters and energies. The dynamic charge transfer intrinsic to the potential function allows the interface properties to be captured automatically, as demonstrated for the silicon/ β -cristobalite interface.
AB - A dynamic-charge, many-body potential for the Si/SiO2 system, based on an extended Tersoff potential for semiconductors, is proposed and implemented. The validity of the potential function is tested for both pure silicon and for five polymorphs of silica, for which good agreement is found between the calculated and experimental structural parameters and energies. The dynamic charge transfer intrinsic to the potential function allows the interface properties to be captured automatically, as demonstrated for the silicon/ β -cristobalite interface.
UR - http://www.scopus.com/inward/record.url?scp=33846923302&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.75.085311
DO - 10.1103/PhysRevB.75.085311
M3 - Article
AN - SCOPUS:33846923302
SN - 1098-0121
VL - 75
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 8
M1 - 085311
ER -