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Different dopants with their specific dopant concentration can be utilized toproduce ferroelectric HfO$_2$ thin films. In this work it is explored for theexample of Sr in a comprehensive first-principles study. Density functionalcalculations reveal structure, formation energy and total energy of the Srrelated defects in HfO$_2$. We found the charge compensated defect including anassociated oxygen vacancy Sr$_\text{Hf}$V$_\text{O}$ to strongly favour thenon-ferroelectric, tetragonal P4$_\text{2}$/mnc phase energetically. Incontrast, the uncompensated defect without oxygen vacancy Sr$_\text{Hf}$favours the ferroelectric, orthorhombic Pca2$_\text{1}$ phase. According to theformation energy the uncompensated defect can form easily under oxygen richconditions in the production process. Low oxygen partial pressure existing overthe lifetime promotes the loss of oxygen leading to V$_\text{O}$ and, thus, thedestabilization of the ferroelectric, orthorhombic Pca2$_\text{1}$ phaseaccompanied by an increase of the leakage current. This study attempts tofundamentally explain the stabilization of the ferroelectric, orthorhombicPca2$_\text{1}$ phase by doping.

The impact of charge compensated and uncompensated strontium defects on the stabilization of the ferroelectric phase in HfO$_2$