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RESEARCH PRODUCT
Ab initiocalculations of theHcenters in MgF2crystals
Eugene A. KotominEugene A. KotominF U AbuovaAbdirash Akilbekovsubject
CrystalCondensed Matter::Materials ScienceAb initio quantum chemistry methodsChemistryAb initioCharge densityElectronic structureCrystal structureSIESTA (computer program)Atomic physicsCrystallographic defectdescription
MgF2 with 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 centres). 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 discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-08-20 | IOP Conference Series: Materials Science and Engineering |