First-principles investigation of U doping in ZrO2

• U-doped system with cubic structure is more stable than the monoclinic structure.
• The elastic modulus of cubic structure is higher than the monoclinic structure.
• U-doped weakens the resistance to shear deformation of ZrO2.
• U-doped enhances the resistance to shape deformation for monoclinic structure.

The formation energies, elastic properties, Debye temperature and electronic structure of U-doped ZrO2 within cubic and monoclinic structures are investigated by first-principles approach. The calculated formation energies show that the U-doped with cubic structure is more stable than that of monoclinic structure. The U-doped weakens the resistance to shear deformation whether cubic structure or monoclinic structure. However, the U-doped decreases the shape deformation of cubic structure in contrast to enhances the shape deformation for monoclinic structure. The Debye temperature of U-doped system is lower than the corresponding ZrO2. We found that the calculated electronic structure of these systems are consistent with the variation of formation energies.

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