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RESEARCH PRODUCT
First principles simulation of amorphous InSb
S. GabardiMarco BernasconiJan H. LosThomas D. Kühnesubject
DiffractionQuenchingMaterials scienceCondensed matter physicsHomopolar motorCondensed Matter PhysicsMolecular physicsElectronic Optical and Magnetic MaterialsAmorphous solidAb initio molecular dynamicsab-initio simulations glasses amorphous materialsTetrahedronDensity functional theoryFIS/03 - FISICA DELLA MATERIAdescription
Ab initio molecular dynamics simulations based on density functional theory have been performed to generate a model of amorphous InSb by quenching from the melt. The resulting network is mostly tetrahedral with a minor fraction ($10%$) of atoms in a fivefold coordination. The structural properties are in good agreement with available x-ray diffraction and extended x-ray-absorption fine structure data and confirm the proposed presence of a sizable fraction of homopolar In-In and Sb-Sb bonds whose concentration in our model amounts to about $20%$ of the total number of bonds.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-05-07 |