6533b838fe1ef96bd12a3b65

RESEARCH PRODUCT

Calculations of the atomic structure of the KNbO3 (110) surface

Eugene HeifetsPatrick W. M. JacobsEugene A. KotominEugene A. Kotomin

subject

ChemistrySHELL modelMetals and AlloysAb initioSurfaces and InterfacesMolecular physicsSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCondensed Matter::Materials ScienceFormalism (philosophy of mathematics)Linear combination of atomic orbitalsAb initio quantum chemistry methodsPhysics::Atomic and Molecular ClustersMaterials ChemistryPhysical chemistrySurface structureSurface reconstruction

description

Abstract The O-terminated KNbO 3 (110) surface is modeled using a semi-empirical shell model and two different short-range interatomic potentials. We find this surface to be unstable with respect to a strong reconstruction and K-termination. This conclusion is confirmed by preliminary calculations using the ab initio linear combination of atomic orbitals (LCAO) formalism.

yearjournalcountryeditionlanguage
2000-10-01Thin Solid Films
https://doi.org/10.1016/s0040-6090(00)01069-5