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RESEARCH PRODUCT
Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces
Eugene HeifetsEugene HeifetsG. BorstelRobert A. EvarestovJoachim MaierEugene A. KotominEugene A. Kotominsubject
Condensed matter physicsChemistryRelaxation (NMR)Ab initioHartree–Fock methodGeneral ChemistryCondensed Matter PhysicsMolecular physicsEffective nuclear chargeSurface energyCondensed Matter::Materials ScienceAb initio quantum chemistry methodsPhysics::Atomic and Molecular ClustersMaterials ChemistryAntiferromagnetismCondensed Matter::Strongly Correlated ElectronsSpin (physics)description
We present the results of ab initio Hartree-Fock calculations of the LaMnO3 (110) surface. Using seven-plane slabs, periodic in 2D and containing three formula units, we compare the properties of a stoichiometric surface with oxygen vacancies, and non-stoichiometric, defect-free surfaces, analyze the dispersion of the effective charges near the surface, and calculate the surface energy before and after relaxation, for both ferromagnetric and antiferromagnetic spin orderings in a slab. q 2003 Elsevier Ltd. All rights reserved.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-07-01 | Solid State Communications |