6533b7dbfe1ef96bd1270851
RESEARCH PRODUCT
Ab initiocalculations of theFcenters in MgF2bulk and on the (001) surface
F U AbuovaR. I. EglitisEugene A. KotominAbdirash AkilbekovA F Fixsubject
Materials scienceHartree–Fock methodElectronic structureCondensed Matter PhysicsCrystallographic defectAtomic and Molecular Physics and OpticsIonAb initio quantum chemistry methodsVacancy defectPhysics::Atomic and Molecular ClustersDensity functional theoryAtomic physicsMathematical PhysicsElectronic densitydescription
We present and discuss the results of atomic and electronic structure calculations of the F centers in MgF2 bulk and on the (001) surface. The calculations are based on the B3PW Hartree–Fock and density functional theory hybrid exchange-correlation functional. Most of the electronic density of a missing fluorine ion is localized in the bulk vacancy and a little bit less—in a surface vacancy. It is shown that the electronic F center is a deep donor. The lattice distortion and defect formation energy on the neutral (001) surface and in the bulk are also compared.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-09-01 | Physica Scripta |