6533b821fe1ef96bd127ad40

RESEARCH PRODUCT

Ab initio calculations of MgF2 (001) and (011) surface structure

A.f. VassilyevaEugene A. KotominEugene A. KotominR. I. EglitisAlma Dauletbekova

subject

Materials scienceBand gapRelaxation (NMR)Ab initioIonic bondingCharge densityCondensed Matter PhysicsMolecular physicsElectronic Optical and Magnetic MaterialsChemical bondAb initio quantum chemistry methodsPhysical chemistryPolarElectrical and Electronic Engineering

description

We present the results of calculations of surface relaxations, rumplings, and charge distribution for the MgF2 (0 0 1) and (0 1 1) surfaces using ab initio code Crystal-2003 and the hybrid exchange-correlation B3PW functional. These two neutral and polar surfaces show very small relaxation and negligible increase of covalent contribution to the chemical bonding thus remaining considerably ionic. The calculated bulk optical band gap is in a good agreement with the experimental value, whereas optical band gap for the polar (0 1 1) surface is reduced by 0.6 eV compared with the calculated bulk value, in contrast to the (0 0 1) surface gap which remains very close to the bulk.

yearjournalcountryeditionlanguage
2010-04-01Physica B: Condensed Matter
https://doi.org/10.1016/j.physb.2010.01.118