English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse
  1. View item / 
  2. Item Summary

Item

ITEM ACTIONSEXPORT
Add to Basket
  Local TagsRelease HistoryDetailsSummary

Released
Journal Article

Calculations of radiation-induced point defects, polarons and excitons in ferroelectric perovskites

MPS-Authors
/persons/resource/persons280176

Kotomin,  E. A.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

/persons/resource/persons217129

Maier,  J.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

/persons/resource/persons279909

Eglitis,  R. I.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

/persons/resource/persons279804

Borstel,  G.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

Kotomin, E. A., Maier, J., Eglitis, R. I., & Borstel, G. (2002). Calculations of radiation-induced point defects, polarons and excitons in ferroelectric perovskites. Nuclear Instruments & Methods in Physics Research B, 191, 22-26.


Cite as: https://hdl.handle.net/21.11116/0000-000E-E2F3-0
Abstract
We review results of our recent large-scale computer
simulations of radiation-induced point defects, excitons and
polarons in ABO(3) perovskite crystals, focusing mostly on
KNbO3 and KTaO3 as representative examples. We have calculated
the atomic and electronic structure of defects, their optical
absorption, defect-induced electron density redistribution, and
activation energies for defect migration. The majority of our
results were obtained using the quantum-chemical method of the
intermediate neglect of differential overlap (INDO) based on
the Hartree-Fock formalism, as well as the shell model (SM).
The main findings are compared with. those obtained by means of
A initio density functional theory (FP-LMTO) first-principles
calculations. (C) 2002 Published by Elsevier Science B.V.