Coexistence of different charge states in Ta-doped monoclinic HfO2: Theoretical and experimental approaches

摘要: A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine hyperfine interactions in Ta-doped hafnium dioxide. Although the properties monoclinic HfO2 have subject several earlier studies, some aspects remain open. In particular, time differential perturbed angular correlation spectroscopy studies using 181 Ta as probe atom revealed coexistence two this material but an explanation was only given for more populated one. Until now, no models proposed that explain second interaction, it not yet associated with a specific crystallographic site. work, detailed study different charge states impurity-probe performed order understand interaction observed HfO2. The theory suggests coexist compound. Further, predict that, depending on impurity state, sizeable magnetic moment can be induced at This is confirmed by new analysis experimental data.