6533b824fe1ef96bd128134a
RESEARCH PRODUCT
Quantum-chemical simulations of free and bound hole polarons in corundum crystal
Risto M. NieminenArvids StashansArvids StashansYu. F. ZhukovskiiYu. F. ZhukovskiiEugene A. Kotominsubject
Quantum chemicalGeneral Computer ScienceChemistryExcitonGeneral Physics and AstronomyCorundumGeneral ChemistryElectronic structureengineering.materialPolaronCrystalComputational MathematicsMechanics of MaterialsengineeringSupercell (crystal)General Materials ScienceAtomic physicsParametrizationdescription
Abstract The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals. Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-01-01 | Computational Materials Science |