Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in MonoclinicHfO2

Abstract

We predict, by means of ab initio calculations, stable electron and hole polaron states in perfect monoclinic ${\mathrm{HfO}}_2$. Hole polarons are localized on oxygen atoms in the two oxygen sublattices. An electron polaron is localized on hafnium atoms. Small barriers for polaron hopping suggest relatively high mobility of trapped charges. The one-electron energy levels in the gap, optical transition energies and ESR $g$-tensor components are calculated.