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RESEARCH PRODUCT
Ab Initio Calculations of Hydroxyl Impurities in CaF2
R. I. EglitisH. ShiL. ChangRan Jiasubject
Surface (mathematics)CrystalGeneral EnergyChemistryComputational chemistryImpurityAb initio quantum chemistry methodsPhysical chemistryDensity functional theoryPhysical and Theoretical ChemistrySurfaces Coatings and FilmsElectronic Optical and Magnetic Materialsdescription
OH– in CaF2 crystal and the (111) surface have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely, DFT-B3PW. Three bulk and 20 surface OH– configurations ...
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-02-29 | The Journal of Physical Chemistry C |