Influence Of Doping Concentration On The Elastic Properties And Electronic Structure Of The Reduced Ce1-Xmxo1.785 (M = Ti, Zr) From First Principles

The effects of Ti and Zr doping concentrations on the mechanical properties and electronic structure of the reduced Ce1-xMxO1.785 were studied. The calculated results show that elastic moduli of Ce1-xTixO1.875 decreased, while those of Ce1-xZrxO1.875 increased. Ce0.625Ti0.375O1.875 that undergoes structural transformation at 37.5 at.% Ti. Ce1-xMxO1.875 is ductile material. The degree of anisotropy of Ce1-xTixO1.875 decreased sharply at 25 at.% Ti, while that of Ce1-xZrxO1.875 almost unchanged with the increase of Zr concentration. Ti and Zr doping has little effect on the electronic structure of the unreduced Ce1-xMxO2. Ti and Zr doping reduced the formation energy of O vacancy, and Ti doping was more conducive to the formation of O vacancy. The density of states of the reduced Ce1-xMxO1.875 exhibited spin splitting and was magnetic. Zr atom transferred 0.24-0.27 e more than Ti atom to the nearest O atoms, and Zr-O bond has stronger covalency and higher bond energy.