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Role of intrinsic defects in cubic NaNbO3: A computational study based on hybrid density-functional theory

Villa, Lorenzo ; Ghorbani, Elaheh ; Albe, Karsten (2022)
Role of intrinsic defects in cubic NaNbO3: A computational study based on hybrid density-functional theory.
In: Journal of Applied Physics, 131 (12)
doi: 10.1063/5.0079881
Article, Bibliographie

Abstract

Antiferroelectric NaNbO3 is a candidate material for application in high-energy density dielectric capacitors. In this context, various doping strategies have been used for installing the desired narrow double P–E loop behavior in this lead-free material. However, controlled doping requires a detailed understanding of the type and population of intrinsic defects, which have not been studied so far. In this study, we, therefore, calculate formation energies, electronic transition levels, and doping behavior of intrinsic defects in cubic NaNbO3 by means of electronic structure calculations based on density functional theory using a hybrid exchange-correlation functional (HSE06) and finite-size correction. The results show that the dominant defects are Na and O vacancies, and that the material is an n-type semiconductor for almost all oxygen partial pressures. Additionally, we predict the presence of a defect complex (VNa– VO– VNa ) consisting of two Na vacancies and one O vacancy in two possible structures, which is stable for n- or p-type doping conditions.

Item Type: Article
Erschienen: 2022
Creators: Villa, Lorenzo ; Ghorbani, Elaheh ; Albe, Karsten
Type of entry: Bibliographie
Title: Role of intrinsic defects in cubic NaNbO3: A computational study based on hybrid density-functional theory
Language: English
Date: 30 March 2022
Publisher: AIP Publishing
Journal or Publication Title: Journal of Applied Physics
Volume of the journal: 131
Issue Number: 12
DOI: 10.1063/5.0079881
Abstract:

Antiferroelectric NaNbO3 is a candidate material for application in high-energy density dielectric capacitors. In this context, various doping strategies have been used for installing the desired narrow double P–E loop behavior in this lead-free material. However, controlled doping requires a detailed understanding of the type and population of intrinsic defects, which have not been studied so far. In this study, we, therefore, calculate formation energies, electronic transition levels, and doping behavior of intrinsic defects in cubic NaNbO3 by means of electronic structure calculations based on density functional theory using a hybrid exchange-correlation functional (HSE06) and finite-size correction. The results show that the dominant defects are Na and O vacancies, and that the material is an n-type semiconductor for almost all oxygen partial pressures. Additionally, we predict the presence of a defect complex (VNa– VO– VNa ) consisting of two Na vacancies and one O vacancy in two possible structures, which is stable for n- or p-type doping conditions.

Additional Information:

LOEWE FLAME (Contract No. Bu-911-28-1)

Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
LOEWE
LOEWE > LOEWE-Schwerpunkte
LOEWE > LOEWE-Schwerpunkte > FLAME - Fermi Level Engineering Antiferroelektrischer Materialien für Energiespeicher und Isolatoren
Zentrale Einrichtungen
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ)
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) > Hochleistungsrechner
Date Deposited: 29 Jul 2022 07:03
Last Modified: 29 Jul 2022 07:03
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