6533b824fe1ef96bd1280a1b

RESEARCH PRODUCT

First-principles and semi-empirical calculations for bound hole polarons in KNbO3

Eugene A. KotominEugene A. KotominAndrei PostnikovG. BorstelN. E. ChristensenRoberts I. EglitisRoberts I. Eglitis

subject

PhysicsCondensed Matter - Materials ScienceCondensed matter physicsAb initioMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesPolaronCondensed Matter::Materials ScienceFormalism (philosophy of mathematics)Vacancy defectPhysics::Atomic and Molecular ClustersCondensed Matter::Strongly Correlated ElectronsPhysics::Atomic PhysicsAtomic physics

description

The ab initio linear muffin-tin-orbital (LMTO) formalism and the semi-empirical method of the Intermediate Neglect of the Differential Overlap (INDO) based on the Hartree-Fock formalism are combined for the study of the hole polarons (a hole trapped nearby the cation vacancy) in a cubic phase of KNbO3 perovskite crystals. The 40-atom and 320-atom supercells were used, respectively. We predict existence of both, one-site and two-site (molecular) polarons with close optical absorption energies (0.9 eV and 0.95 eV). The relevant experimental data are discussed.

yearjournalcountryeditionlanguage
1999-03-24
https://pure.au.dk/portal/da/publications/firstprinciples-and-semiempirical-calculations-for-bound-hole-polarons-in-knbo3(9984a180-845e-11db-bee9-02004c4f4f50).html