6533b7d2fe1ef96bd125f3fe
RESEARCH PRODUCT
First-Principles Calculations of SrZrO3 (001) Surfaces
Roberts I. Eglitissubject
Surface (mathematics)Materials scienceAb initioCharge densityCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsCrystalLattice constantChemical bondControl and Systems EngineeringAb initio quantum chemistry methodsAtomMaterials ChemistryCeramics and CompositesElectrical and Electronic EngineeringAtomic physicsdescription
The results of calculations of surface relaxations, rumplings, and charge distribution for the SrZrO3 (001) surface using ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Both SrO and ZrO2 terminations of the SrZrO3 (001) surface are considered. On the (001) surfaces all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of SrO-terminated SrZrO3 (001) surface second layer O atom. Calculated surface rumpling for the SrO-terminated SrZrO3 (001) surface 6.77% of the lattice constant is by a factor of ten larger than the surface rumpling for the ZrO2-terminated SrZrO3 (001) surface 0.72% of ao. A considerable increase in the Zr-O chemical bond covalency near the SrZrO3 (001) surface as compared to the bulk is predicted.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-01-01 | Integrated Ferroelectrics |