Abstract
The effects of Ti and Zr doping concentrations on the mechanical properties and electronic structure of the reduced Ce[Formula: see text]M[Formula: see text]O[Formula: see text] were studied. The calculated results show that elastic moduli of Ce[Formula: see text]Ti[Formula: see text]O[Formula: see text] decreased, while those of Ce[Formula: see text]Zr[Formula: see text]O[Formula: see text] increased. Ce[Formula: see text]Ti[Formula: see text]O[Formula: see text] that undergoes structural transformation at 37.5 at.% Ti. Ce[Formula: see text]M[Formula: see text]O[Formula: see text] is ductile material. The degree of anisotropy of Ce[Formula: see text]Ti[Formula: see text]O[Formula: see text] decreased sharply at 25 at.% Ti, while that of Ce[Formula: see text]Zr[Formula: see text]O[Formula: see text] almost unchanged with the increase of Zr concentration. Ti and Zr doping has little effect on the electronic structure of the unreduced Ce[Formula: see text]M[Formula: see text]O2. 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 Ce[Formula: see text]M[Formula: see text]O[Formula: see text] 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.
Published Version
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