6533b828fe1ef96bd1288e58
RESEARCH PRODUCT
Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces
R. I. EglitisEugene A. KotominAnna F. VassilyevaAlma Dauletbekovasubject
Materials scienceBand gapab initio calculationsPhysicsQC1-999Ab initioGeneral Physics and AstronomyCharge densityIonic bondingmgf2Electronic structuresurfacesMolecular physicsatomic and electronic structureChemical bondAb initio quantum chemistry methodsAtomic physicsSIESTA (computer program)description
Abstract The results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite the ionic nature of the chemical bonding at both surfaces, a considerable decrease of the optical band gap is predicted (1.3 eV or 10%) for the (111) surface as compared to the bulk.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-04-01 | Open Physics |