6533b871fe1ef96bd12d2252
RESEARCH PRODUCT
Ab initioand semiempirical calculations ofH−centers in MgO crystals
Roberto GonzálezY. ChenAnatoli I. PopovAnatoli I. PopovMaija M. KukljaMaija M. KukljaEugene A. KotominEugene A. KotominE. V. StefanovichE. V. Stefanovichsubject
Materials scienceEnergy absorbingDiffusionPhysics::Atomic and Molecular ClustersCluster (physics)Ab initioIonic crystalActivation energyElectronic structureAtomic physicsIondescription
The atomic and electronic structure of ${\mathrm{H}}^{\ensuremath{-}}$ ions substituting for ${\mathrm{O}}^{2\ensuremath{-}}$ ions in regular sites in MgO crystals are calculated using an ab initio Hartree-Fock (HF) cluster approach and its semiempirical version, intermediate neglect of the differential overlap. The theoretical optical absorption energy is predicted to be 10 eV, which is supported by analysis of experimental data for the ${\mathrm{H}}^{\ensuremath{-}}$ centers in a series of ionic crystals. The HF simulations of ${\mathrm{H}}^{\ensuremath{-}}$ ion diffusion via direct interstitial hops along the [100] axis predict an activation energy of about 3 eV.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-01-15 | Physical Review B |