Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide

Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide

In this study, the structural, electronic, and elastic properties of cubic zirconium dioxide (c-ZrO<sub>2</sub>) were investigated using the Density Functional Theory (DFT) approach. Lattice parameter optimization revealed that the lattice constant is 5.107 Å, the Zr–O bond length is 2.2...

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Bibliographic Details
Main Authors: Zhussupbek M. Salikhodzha, Guldari B. Bairbayeva, Raigul N. Kassymkhanova, Marina Konuhova, Keleshek B. Zhangylyssov, Elena Popova, Anatoli I. Popov
Format: Article
Language:English
Published: MDPI AG 2025-04-01
Series:Ceramics
Subjects:
first-principles calculation
DFT
structural and electronic properties
elastic properties
cubic zirconia
Online Access:https://www.mdpi.com/2571-6131/8/2/41
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