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{
"creator" "Anshul Chawla"
"contributor-id" "d46e7492-a4b9-429d-a021-d18cb660821a"
"description" "Based on the idea that bonding energies of many substances can be modeled by pairwise interactions moderated by the local environment, we propose a new universal interatomic potential for tetrahedrally bonded materials. We obtain two basic relationships linking equilibrium interatomic distances and cohesive energies to the coordination number for a large range of phases of silicon. The relationships are also valid for germanium and carbon, covering, in the latter case, double and triple carbon-carbon bonds, where pi-bonding is important. Based on these ideas we discuss the construction of the universal interatomic potential for these three substances. This potential, which uses very few parameters, should be useful, particularly for surface studies."
"doi" "10.25950/dfcfda42"
"domain" "openkim.org"
"extended-id" "ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000"
"kim-api-version" "2.0"
"maintainer-id" "d46e7492-a4b9-429d-a021-d18cb660821a"
"model-driver" "ThreeBodyBondOrder_KDS__MD_697985444380_000"
"potential-type" "kds"
"publication-year" "2019"
"source-citations" [
{
"author" "Khor, K. E. and Das Sarma, S."
"doi" "10.1103/PhysRevB.38.3318"
"issue" "5"
"journal" "Phys. Rev. B"
"pages" "3318--3322"
"recordkey" "MO_454320668790_000a"
"recordprimary" "recordprimary"
"recordtype" "article"
"title" "Proposed universal interatomic potential for elemental tetrahedrally bonded semiconductors"
"volume" "38"
"year" "1988"
}
]
"species" [
"C"
]
"title" "Three-body cluster potential for C by Khor and Das Sarma (1988) v000"
}
|
