Spin-Dependent First-Principles Study on Optoelectronic Properties of Neodymium Zirconates Pyrochlores Nd<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> in Fd-3m and Pmma Phases

Spin-Dependent First-Principles Study on Optoelectronic Properties of Neodymium Zirconates Pyrochlores Nd<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> in Fd-3m and Pmma Phases

Rare-earth zirconate pyrochlores (RE<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>) are of much fundamental and technological interest as optoelectronic, scintillator and thermal barrier coating materials. For the first time, we report the detailed optoelectronic propert...

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Bibliographic Details
Main Authors: Azhar Qayyum, Sikander Azam, Ali H. Reshak, Jehan Akbar, Zeesham Abbas, Haseen Ullah, Muhammad M. Ramli
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:Molecules
Subjects:
zirconates pyrochlores
density functional theory
GGAU approximation
electronic band structure
optical properties
Online Access:https://www.mdpi.com/1420-3049/27/17/5711

Internet

https://www.mdpi.com/1420-3049/27/17/5711

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