Effect of oxygen vacancies on the ferroelectric Hf0.5Zr0.5O2 stabilization: DFT simulation

D. R. Islamov; T. V. Perevalov

doi:10.1016/j.mee.2019.111041

Effect of oxygen vacancies on the ferroelectric Hf_0.5Zr_0.5O₂ stabilization: DFT simulation

D. R. Islamov, T. V. Perevalov

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

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Аннотация

In this study, we investigate the role of oxygen vacancies for the orthorhombic noncentrosymmetric Pbc2₁ Hf_0.5Zr_0.5O₂ stabilization by means of ab initio calculations. The comparative analysis of the calculated data for stable and different orthorhombic Hf_0.5Zr_0.5O₂ phases revealed that an oxygen vacancy leads to the ferroelectric Pbc2₁-Hf_0.5Zr_0.5O₂ phase destruction in case of oxygen-vacancy-rich conditions.

Язык оригинала	английский
Номер статьи	111041
Число страниц	4
Журнал	Microelectronic Engineering
Том	216
DOI	https://doi.org/10.1016/j.mee.2019.111041
Состояние	Опубликовано - 15 авг 2019

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10.1016/j.mee.2019.111041

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keywords = "Crystallographic defects, DFT calculations, Ferroelectric materials, Hafnium oxide, Oxygen vacancy, HFO2, PRESSURE, ZRO2, HAFNIA",

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AB - In this study, we investigate the role of oxygen vacancies for the orthorhombic noncentrosymmetric Pbc21 Hf0.5Zr0.5O2 stabilization by means of ab initio calculations. The comparative analysis of the calculated data for stable and different orthorhombic Hf0.5Zr0.5O2 phases revealed that an oxygen vacancy leads to the ferroelectric Pbc21-Hf0.5Zr0.5O2 phase destruction in case of oxygen-vacancy-rich conditions.

KW - Crystallographic defects

KW - DFT calculations

KW - Ferroelectric materials

KW - Hafnium oxide

KW - Oxygen vacancy

KW - HFO2

KW - PRESSURE

KW - ZRO2

KW - HAFNIA

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