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RESEARCH PRODUCT
Semi-Empirical Calculations of Hole Polarons in MgO and KNbO3 Crystals
R.i. EglitisR.i. EglitisE.a. KotominE.a. KotominG. Borstelsubject
Ab initio quantum chemistry methodsChemistryVacancy defectBound stateIonic bondingThermal ionizationIonization energyAtomic physicsCondensed Matter PhysicsPolaronElectronic Optical and Magnetic MaterialsPerovskite (structure)description
The semi-empirical quantum chemical INDO method has been used for cluster and large unit cell calculations of hole polarons bound to a cation vacancy in highly ionic MgO and partly covalent perovskite KNbO 3 . In both cases a hole is well localized on an oxygen atom displaced towards the vacancy. The calculated optical and thermal ionization energies for V - and V 0 centers are in excellent agreement with experimental data for MgO. In KNbO 3 we predict the existence of one-site and two-site (molecular) polarons with close absorption energies (1 e V). The relevant experimental data are discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-07-01 | physica status solidi (b) |