Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide
Zhussupbek M. Salikhodzha,
Guldari B. Bairbayeva,
Raigul N. Kassymkhanova,
Marina Konuhova,
Keleshek B. Zhangylyssov,
Elena Popova,
Anatoli I. Popov
Affiliations
Zhussupbek M. Salikhodzha
Institute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, Kazakhstan
Guldari B. Bairbayeva
Institute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, Kazakhstan
Raigul N. Kassymkhanova
Institute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, Kazakhstan
Marina Konuhova
Institute of Solid-State Physics, University of Latvia, LV-1063 Riga, Latvia
Keleshek B. Zhangylyssov
Institute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, Kazakhstan
Elena Popova
Department of Physics, University of Maryland, College Park, MD 20742-4111, USA
Anatoli I. Popov
Institute of Physical and Technical Sciences, Faculty Transport and Energy, L.N. Gumilyov Eurasian National University, 13 Kazhymukan St., Astana 010000, Kazakhstan
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.
