6533b7d4fe1ef96bd12630b0
RESEARCH PRODUCT
Quantum chemical simulations of bound hold polarons (V Mg centers) in corundum crystals
J. T. DevreeseArvids StashansYu F. ZhukovskiiEugene A. KotominRisto M. Nieminensubject
Condensed matter physicsChemistrychemistry.chemical_elementCorundumElectronic structureengineering.materialPolaronMolecular physicsIonChemical speciesAluminiumengineeringSupercell (crystal)Relaxation (physics)description
The semi-empirical INDO method has been applied to the calculations of the bound hole small-radius polarons in corundum. Results for optimized atomic and electronic structure using two different approaches (molecular cluster and periodic, supercell model) are critically compared. Both models find that two-site configurations of bound hole polarons have the lowest energy (which does not exclude existence of one-site polarons also characterized by essential relaxation energies). Experimental ENDOR data on V Mg defects are discussed in the light of the calculations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-02-04 | SPIE Proceedings |