skip to main content

Title: Modeling intrinsic defects in LiNbO{sub 3} within the Slater-Janak transition state model

Intrinsic point defects in LiNbO{sub 3}, i.e., isolated Nb antisites and Li as well Nb vacancies, are investigated from first-principles within the Slater-Janak transition state model. Thereby the electronic structure of the investigated defects is calculated with hybrid exchange-correlation functionals. This approach allows for the calculation of charge transition levels without comparing the total energies of differently charged supercells. The obtained results are in agreement with previous hybrid density-functional theory calculations based on total-energy differences. Li and Nb vacancies can be formed in the V{sub Li}{sup −} and V{sub Nb}{sup 5−} charge states only, as long as the host is not strongly p-type or n-type, respectively. Nb{sub Li} antisites may capture one or two electrons, forming the defect states often referred to as small bound polaron and bi-polaron.
Authors:
; ;  [1]
  1. Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095 Paderborn (Germany)
Publication Date:
OSTI Identifier:
22420056
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 23; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; CHARGE STATES; COMPARATIVE EVALUATIONS; DEFECTS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; HYBRIDIZATION; LITHIUM COMPOUNDS; NIOBATES; NIOBIUM OXIDES; SIMULATION