Cubic ZrO₂ has strong mechanical properties, however, its weak electronic and optical properties limit practical applications. We demonstrate Cr-doping can be an efficient approach to overcome this limitation. We have performed a detailed first principles study on the electronic structure, mechanical and optical properties of Cr-doped c-ZrO₂ with different doping concentrations. Calculations reveal that Cr has introduced some localized states into the host band gap which allows easier electron transfer. The 6% doping concentration weakens the mechanical properties, however, improves the static dielectric constant, as well as the extinction coefficient, reflectivity and refractive coefficient in the visible wavelength range. Most of all, a small amount of Cr doping can cause a slightly difference in refractive index to achieve more efficient high-temperature optical waveguide applications of ZrO₂. Therefore, both electronic and optical performances of cubic ZrO₂ can be potentially improved by Cr-doping, at an acceptable expense of its mechanical functions.

立方ZrO ₂具有很强的机械性能，但是，其弱的电子和光学性能限制了实际应用。我们证明了Cr掺杂可以克服这一局限性。我们已经对掺Cr的c-ZrO ₂的电子结构，力学和光学性质进行了详细的第一性原理研究。具有不同的掺杂浓度。计算表明，Cr已将某些局部状态引入到宿主带隙中，从而使电子转移更加容易。6％的掺杂浓度削弱了机械性能，但是改善了静态介电常数，以及在可见波长范围内的消光系数，反射率和折射率。最重要的是，少量的Cr掺杂会导致折射率略有差异，从而实现ZrO _2的更有效的高温光波导应用。因此，立方ZrO _2的电子和光学性能都可以通过铬掺杂而得到改善，而其机械功能却可以接受。