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

Abstract

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
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 23; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Li, Yanlu, Sanna, Simone, and Schmidt, Wolf Gero. Modeling intrinsic defects in LiNbO{sub 3} within the Slater-Janak transition state model. United States: N. p., 2014. Web. doi:10.1063/1.4883737.
Li, Yanlu, Sanna, Simone, & Schmidt, Wolf Gero. Modeling intrinsic defects in LiNbO{sub 3} within the Slater-Janak transition state model. United States. https://doi.org/10.1063/1.4883737
Li, Yanlu, Sanna, Simone, and Schmidt, Wolf Gero. 2014. "Modeling intrinsic defects in LiNbO{sub 3} within the Slater-Janak transition state model". United States. https://doi.org/10.1063/1.4883737.
@article{osti_22420056,
title = {Modeling intrinsic defects in LiNbO{sub 3} within the Slater-Janak transition state model},
author = {Li, Yanlu and Sanna, Simone and Schmidt, Wolf Gero},
abstractNote = {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.},
doi = {10.1063/1.4883737},
url = {https://www.osti.gov/biblio/22420056}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 23,
volume = 140,
place = {United States},
year = {Sat Jun 21 00:00:00 EDT 2014},
month = {Sat Jun 21 00:00:00 EDT 2014}
}