6533b7d0fe1ef96bd125b60f
RESEARCH PRODUCT
Quantum chemical calculations of the electron center diffusion in MgO crystals
Maija M. KukljaEugene A. KotominEugene A. KotominAnatoli I. PopovAnatoli I. Popovsubject
ChemistryCharge densityElectronActivation energyCondensed Matter PhysicsQuantum chemistryMolecular physicsElectronic Optical and Magnetic MaterialsIonPhysics::Atomic and Molecular ClustersCluster (physics)Physical chemistryDiffusion (business)Saddledescription
Large-scale quantum chemical simulations of the diffusion hops of empty cation and anion vacancies, as well as F + and F centers in MgO crystals have been done. The atomic configurations for 224-site cluster and charge density distribution are analyzed for the equilibrium and saddle-point configurations during the defect hops. The relevant activation energy for diffusion increases monotonically in the series V a → F + → F center.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1996-05-01 | physica status solidi (b) |