6533b85efe1ef96bd12c086c

RESEARCH PRODUCT

Interstitial-oxygen-atom diffusion in MgO.

T. BrudevollEugene A. KotominEugene A. KotominN. E. Christensen

subject

Electron densityMaterials scienceOxygen atomchemistryLattice (order)chemistry.chemical_elementDumbbellAtomic physicsOxygen

description

configuration is the ~111! dumbbell centered at a regular oxygen site, whereas face-centered and cube-centered configurations are higher in energy by 1.45 eV and 3.57 eV, respectively. The~111! configuration isclose in energy to the ~110! configuration, which allows the dumbbell to rotate easily on a lattice site. In allthese four cases the interstitial oxygen atom attracts considerable additional electron density from its nearestregular O

10.1103/physrevb.53.7731https://pubmed.ncbi.nlm.nih.gov/9982218