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

Abstract

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.

4 pages with 4 embedded postscript figures; to be published in Phys. Rev. B

References in corpus (3)

• First-principles and semiempirical calculations for F centers in KNbO3
• Semiempirical Hartree-Fock calculations for KNbO3
• Phonon Properties of Knbo3 and Ktao3 from First-Principles Calculations

Cited by in corpus (11)

• The Cosmological Constant
• A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3
• Quark helicity distributions from longitudinal spin asymmetries in muon-proton and muon-deuteron scattering
• Renormalization group approach to nonextensive statistical mechanics
• Entrance channel dependence and isospin dependence of preequilibrium nucleon emission in intermediate energy heavy ion collisions
• Very long transients in globally coupled maps
• Present and Future CP Measurements
• Stable multicolor periodic-wave arrays
• Comments on the Aharonov-Casher effect
• Projected SO(5) Hamiltonian for Cuprates and Its Applications
• Unfolding force definition and the unified model for the mean unfolding force dependence on the loading rate