6533b873fe1ef96bd12d569d

RESEARCH PRODUCT

First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3

Roberts I. EglitisG. BorstelEugene A. KotominN. E. ChristensenAndrei Postnikov

subject

PhysicsCondensed Matter - Materials ScienceHartree–Fock methodMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesElectronic structureElectronMolecular physicsDelocalized electronCondensed Matter::Materials ScienceAb initio quantum chemistry methodsLattice (order)Physics::Atomic and Molecular ClustersOrthorhombic crystal systemGround state

description

The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are found to be considerably delocalized even in the ground state of the defect. The absorption energies were calculated by means of the INDO method using the Delta-SCF scheme after a relaxation of atoms surrounding the F center. As an example of another type of point defect in perovskite, an isolated Li impurity in KTaO3 as well as interacting Li pairs are considered in the supercell approach, using the supercells of up to 270 atoms. The off-center Li displacement, reorientational energy barriers and the lattice relaxation around impurities are calculated. The results are compared with those obtained earlier within the shell model, revealing the relaxation pattern somehow different from the shell model estimations.

yearjournalcountryeditionlanguage
1998-03-19
10.1063/1.56293http://arxiv.org/abs/cond-mat/9803235