Fluorite CeO$_2$ doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for Ce$_{1-x}$Z$_x$O$_2$ (Z= C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with $0leq x leq 0.25$ and a roughly de
creasing trend with ionic radius is observed. The influence of the valence and near valence electronic configuration is discussed, indicating the importance of filled $d$ and $f$ shells near the Fermi level for all properties investigated. A clearly different behavior of group IVa and IVb dopants is observed: the former are more suitable for surface modifications, the latter are more suitable for bulk modifications. indent For the entire set of group IV dopants, there exists an inverse relation between the change, due to doping, of the bulk modulus and the thermal expansion coefficients. Hirshfeld-I atomic charges show that charge transfer effects due to doping are limited to the nearest neighbor oxygen atoms.
The crystal structure of Lanthanum Cerium Oxide (La$_2$Ce$_2$O$_7$) is investigated using textit{ab initio} density functional theory (DFT) calculations. The relative stability of fluorite- and pyrochlore-like structures is studied through comparison
of their formation energies. These formation energies show the pyrochlore structure to be favored over the fluorite structure, apparently contradicting the conclusions based on experimental neutron and X-ray diffraction (XRD). By calculating and comparing XRD spectra for a set of differently ordered and random structures, we show that the pyrochlore structure is consistent with diffraction experiments. For these reasons, we suggest the pyrochlore structure as the ground state crystal structure for La$_2$Ce$_2$O$_7$. %we show that among the structures considered in this work, the pyrochlore geometry is clearly favorable over the disordered fluorite geometry.
A new value for the hyperfine magnetic field of copper impurities in iron is obtained by combining resonance frequencies from experiments involving {beta}-NMR on oriented nuclei on 59-Cu, 69-Cu, and 71-Cu with magnetic moment values from collinear la
ser spectroscopy measurements on these isotopes. The resulting value, i.e., Bhf(CuFe) = -21.794(10) T, is in agreement with the value adopted until now but is an order of magnitude more precise. It is consistent with predictions from ab initio calculations. Comparing the hyperfine field values obtained for the individual isotopes, the hyperfine anomalies in Fe were determined to be 59{Delta}69=0.15(9)% and 71{Delta}69=0.07(11)%.
