Modeling intrinsic defects in LiNbO{sub 3} within the Slater-Janak transition state model
- Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095 Paderborn (Germany)
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.
- OSTI ID:
- 22420056
- Journal Information:
- Journal of Chemical Physics, Vol. 140, Issue 23; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
First-principles study of microscopic properties of the Nb antisite in LiNbO{sub 3}: Comparison to phenomenological polaron theory
Comments on the defect chemistry of magnesium-doped lithium niobate (LiNbO{sub 3})