6533b82afe1ef96bd128b5e7

RESEARCH PRODUCT

First‐principles modeling of the H color centers in MgF 2 crystals

Sergey PiskunovAbdirash AkilbekovAlma DauletbekovaF U AbuovaEugene A. Kotomin

subject

CrystalCrystallographyRutileChemistryOptical materialsAb initioCharge densityElectronic structureCondensed Matter PhysicsCrystallographic defectMolecular physicsFluorite

description

MgF2 with a rutile structure is important wide-gap optical material with numerous applications. We present and discuss the results of calculations for basic hole defects – interstitial F atoms (called also the colour H centers). This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into CRYSTAL computer code. The electronic structure, atomic geometry, charge density distribution are calculated and compared with similar defects in CaF2 fluorite. It is shown that the H centers oriented nearly parallel to the (110) axis are energetically more favourable than those oriented along the (001) axis, in agreement with experiment. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

yearjournalcountryeditionlanguage
2012-12-18physica status solidi c
https://doi.org/10.1002/pssc.201200474