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Hafnium oxide has been widely used in IC processes, but the explanation of its stable ferroelectricity remains controversial. This article investigated the effects of yttrium doping on the properties of HfO 2 through first-principles calculations. The results illustrated that the formation energy of oxygen vacancy is 17.8% lower with yttrium doping. In highly oxygen-deficient YHf 3 o 6 , the cubic phase is stable and the monoclinic-cubic phase transition barrier is reduced by 39%. The doping-defect coupling model is expected to explain the ferroelectric behavior in Y -doped HfO 2 .
Xiao et al. (Sun,) studied this question.
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