Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide
Salikhodzha Z.M. Bairbayeva G.B. Kassymkhanova R.N. Konuhova M. Zhangylyssov K.B. Popova E. Popov A.I.
June 2025Multidisciplinary Digital Publishing Institute (MDPI)
Ceramics
2025#8Issue 2
In this study, the structural, electronic, and elastic properties of cubic zirconium dioxide (c-ZrO2) 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 2.21 Å, and the unit cell density is 6.075 g/cm3 for the B3LYP functional. The bandgap width was determined to be 5.1722 eV. The investigation of the elastic properties of the cubic ZrO2 crystal determined the Young’s modulus, bulk modulus, Poisson’s ratio, and hardness, which were found to be 315.91 GPa, 241 GPa, 0.282, and 13 (Hv), respectively, under zero external pressure. These results confirm the mechanical stability of ZrO2.
cubic zirconia , DFT , elastic properties , first-principles calculation , structural and electronic properties
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Institute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov, Eurasian National University, 13 Kazhymukan St., Astana, 010000, Kazakhstan
Institute of Solid-State Physics, University of Latvia, Riga, LV-1063, Latvia
Department of Physics, University of Maryland, College Park, 20742-4111, MD, United States
Institute of Physical and Technical Sciences
Institute of Solid-State Physics
Department of Physics
10 лет помогаем публиковать статьи Международный издатель
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