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The electronic and structural properties of pure and Ta-doped monoclinic HfO2 have been examined by means of ab initio density-functional calculations. The full-potential linear augmented plane wave plus local orbital APW+LO method was used here to treat the electronic structure of the doped system including the atomic relaxations introduced by impurities. The effects of reducing the Ta concentration were simulated by means of periodic arrangements of supercells of increasing size, all containing a single Ta atom. The structural relaxations were calculated for two differently charged impurity states and the electrical-field gradients EFG at the site of the Ta impurity were derived. The EFGs, as well as the relaxations, depend on the charge state of the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental results and the theoretical APW+LO calculations.2 have been examined by means of ab initio density-functional calculations. The full-potential linear augmented plane wave plus local orbital APW+LO method was used here to treat the electronic structure of the doped system including the atomic relaxations introduced by impurities. The effects of reducing the Ta concentration were simulated by means of periodic arrangements of supercells of increasing size, all containing a single Ta atom. The structural relaxations were calculated for two differently charged impurity states and the electrical-field gradients EFG at the site of the Ta impurity were derived. The EFGs, as well as the relaxations, depend on the charge state of the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental results and the theoretical APW+LO calculations.ab initio density-functional calculations. The full-potential linear augmented plane wave plus local orbital APW+LO method was used here to treat the electronic structure of the doped system including the atomic relaxations introduced by impurities. The effects of reducing the Ta concentration were simulated by means of periodic arrangements of supercells of increasing size, all containing a single Ta atom. The structural relaxations were calculated for two differently charged impurity states and the electrical-field gradients EFG at the site of the Ta impurity were derived. The EFGs, as well as the relaxations, depend on the charge state of the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental results and the theoretical APW+LO calculations.APW+LO method was used here to treat the electronic structure of the doped system including the atomic relaxations introduced by impurities. The effects of reducing the Ta concentration were simulated by means of periodic arrangements of supercells of increasing size, all containing a single Ta atom. The structural relaxations were calculated for two differently charged impurity states and the electrical-field gradients EFG at the site of the Ta impurity were derived. The EFGs, as well as the relaxations, depend on the charge state of the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental results and the theoretical APW+LO calculations.EFG at the site of the Ta impurity were derived. The EFGs, as well as the relaxations, depend on the charge state of the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental results and the theoretical APW+LO calculations.