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RESEARCH PRODUCT
Mechanism of self-trapped hole motion in corundum crystals
Eugene A. KotominI TaleP. W.m. JacobArvids Stashanssubject
Condensed Matter::Quantum Gaseschemistry.chemical_classificationElectron mobilityCondensed matter physicsGeneral Chemical EngineeringGeneral Physics and AstronomyCorundumActivation energyengineering.materialMolecular physicsSymmetry (physics)CrystalTunnel effectchemistryCascadeengineeringPhysics::Atomic PhysicsInorganic compounddescription
Abstract Atomistic simulations of the self-trapped hole eauilibrium geometry and migration in a pure corundum crystal have been carried out using the semiempirical method of intermedia te neglect of differential overlap and atom-atom potentials, as implemented in the CASCADE code. The activation energies for three different hole-hopping mechanisms are calculated. It is shown that the 60° reorientations of a self-trapped hole and hopping to the nearest O-atom triangle reauire almost the same activation energy, approximately 0.9 eV, which agrees auite well with the experi-mental value for hole migration of 0.7 eV. A new mechanism of small-polaron motion is suggested.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-04-01 | Philosophical Magazine B |