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

5 Цитирования (Scopus)

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

Доступ к документу

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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KW - DFT calculations

KW - Ferroelectric materials

KW - Hafnium oxide

KW - Oxygen vacancy

KW - HFO2

KW - PRESSURE

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KW - HAFNIA

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