Highly infrared reflective nickel doped ZrO2 from first principles simulation

First principles （ or ab initio ） density-functional-theory (DFT) with projected augmented wave (PAW) method simulations were performed to calculate the electronic structures and optical properties of 25 % nickel (Ni) doped cubic ZrO2 crystals. We implemented two ab initio DFT application methods to the ZrO2 ceramic elastic constant, structure stability, and optical property calculation. The Cerply-Alder type local density approximation（LDA） models show that the interstitial and substituting nickel doped ZrO2 structures are metastable, through the elastic stability analysis, while the structure of 25 % Ni doped at substitute site with a Zr vacancy is in a stable state. The reflectivity at different directions is evaluated by calculating the real and imaginary part of the dielectric constants. The result shows that the reflectivity of Ni doped ZrO2 crystal, with a Zr vacancy structure, varies from 59 % to 80 % at (001) ~ (111) directions respectively. In comparison, the reflectivity of pure ZrO2 is only 18 % in the infrared wavelength range. The high reflectivity of 25 % Ni doped ZrO2 structure, with a Zr vacancy, is caused by the unique doped crystal structure and the associated vacancy charge state in this configuration. I