6533b7d3fe1ef96bd125feb0
RESEARCH PRODUCT
Quantum chemical simulations of the optical properties and diffusion of electron centres in mgo crystals
Roberts I. EglitisRoberts I. EglitisMaija M. KukljaEugene A. KotominEugene A. KotominAnatoli I. Popovsubject
Materials scienceMechanical EngineeringActivation energyElectronElectronic structureCondensed Matter PhysicsMechanics of MaterialsExcited stateVacancy defectGeneral Materials ScienceAtomic physicsDiffusion (business)Absorption (electromagnetic radiation)Luminescencedescription
Semiempirical quantum chemical simulations have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals: F+ and F centres (one and two electrons trapped by an 0 vacancy, V,). The calculated absorption and luminescence energies agree well with the experimental data; the excited states of both defects are found to be essentially delocalised over nearest-neighbour cations. The activation energy for diffusion is found to increase monotonically in a series V, --f F+ --f F centre (2.50 eV, 2.72 eV and 3.13 eV, respectively).
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1996-02-01 | Materials Science and Engineering: B |