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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., Comment: 10 pages, 5 tables, 5 figures

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 $0\leq x \leq 0.25$ and a roughly decreasing 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., Comment: 11 pages, 6 tables, 5 figures

Applying time differential perturbed angular correlation (TDPAC) spectroscopy and \emph{ab initio} calculations, we have investigated possible lattice instabilities in Sr$_{2}$RuO$_{4}$ by studying the electric quadrupole interaction of a $^{111}$Cd probe at the Ru site. We find evidence for a dynamic lattice distortion, revealed from the observations of: (i) a rapidly fluctuating electric-field gradient (EFG) tensor of which the main component decreases with decreasing temperature, and (ii) a monotonic increase of the EFG asymmetry ($\eta$) below 300 K. We argue that the observed dynamic lattice distortion is caused by strong spin fluctuations associated with the inherent magnetic instability of Sr$_{2}$RuO$_{4}$., Comment: 6 pages, 2 figures, 3 tables

We present a comparison between accurate \textit{ab initio} calculations and a high-quality experimental data set (1986-2002) of electric-field gradients and magnetic hyperfine fields of Cd at different sites on Ni, Cu, Pd and Ag surfaces. Experiments found a systematic rule to assign surface sites on (100) and (111) surfaces based on the main component of the electric-field gradient, a rule that does not work for (110) surfaces. Our calculations show that this particular rule is a manifestation of a more general underlying systematic behavior. When looked upon from this point of view, (100), (111) \emph{and} (110) surfaces behave in precisely the same way. The experimentally observed parabolic coordination number dependence of the Cd magnetic hyperfine field at Ni surfaces is verified as a general trend, but we demonstrate that individual cases can significantly deviate from it. It is shown that the hyperfine fields of other 5sp impurities at Ni surfaces have their own, typical coordination number dependence. A microscopic explanation for the different dependencies is given in terms of the details of the s-DOS near the Fermi level., Comment: 13 pages, 8 figures, submitted to Phys. Rev. B