6533b7dbfe1ef96bd126fe43
RESEARCH PRODUCT
Ab InitioCalculations of the Atomic and Electronic Structure of SrZrO3(111) Surfaces
Roberts I. Eglitissubject
Surface (mathematics)Materials scienceAb initio quantum chemistry methodsAtomPolarRelaxation (physics)Surface phononElectronic structureAtomic physicsCondensed Matter PhysicsMolecular physicsSurface energyElectronic Optical and Magnetic Materialsdescription
The paper presents and discusses the results of calculations of surface relaxations and energetics for the polar (111) surface of SrZrO3 using a hybrid B3LYP description of exchange and correlation. On the (111) surface, I consider both Zr- and SrO3-terminations. For both Zr and SrO3-terminated SrZrO3 (111) surfaces upper layer atoms relax inwards. The second layer atoms, with the sole exception of Zr-terminated SrZrO3 (111) surface Sr atom, relax outwards. The calculated surface relaxation energy for Zr-terminated SrZrO3 (111) surface is almost sixteen times larger, than the surface relaxation energy for SrO3-terminated SrZrO3 (111) surface. The surface energy for Zr-terminated SrZrO3 (111) surface (7.98 eV) is smaller, than the surface energy for SrO3-terminated SrZrO3 (111) surface (9.45 eV).
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-01-01 | Ferroelectrics |