Local magnetism of isolated Mo atoms at substitutional and interstitial sites in Yb metal : Experiment and Theory

Using TDPAD experiment and local spin density calculations, we have observed large 4d moments on isolated Mo atoms at substitutional and octahedral interstitial lattice sites in Yb metal, showing Curie-Weiss local susceptibility and Korringa like spin relaxation rate. As a surprising feature, despite strong hybridization with the Yb neighbours, interstitial Mo atoms show high moment stability with small Kondo temperature. While, magnetism of Mo, at substitutional site is consistent with Kondo type antiferromagnetic d-sp exchange interaction, we suggest that moment stability at the interstitial site is strongly influenced by ferromagnetic polarization of Yb-4f5d band electrons.Comment: 4 pages, 4 figure

Diluted manganese on the bond-centered site in germanium

The functional properties of Mn-doped Ge depend to large extent on the lattice location of the Mn impurities. Here, we present a lattice location study of implanted diluted Mn by means of electron emission channeling. Surprisingly, in addition to the expected substitutional lattice position, a large fraction of the Mn impurities occupies the bond-centered site. Corroborated by ab initio calculations, the bond-centered Mn is related to Mn-vacancy complexes. These unexpected results call for a reassessment of the theoretical studies on the electrical and magnetic behavior of Mn-doped Ge, hereby including the possible role of Mn-vacancy complexes

Direct observation of substitutional Ga after ion implantation in Ge by means of extended x-ray absorption fine structure

We present an experimental lattice location study of Ga atoms in Ge after ion implantation at elevated temperature (250°C). Using extended x-rayabsorption fine structure (EXAFS) experiments and a dedicated sample preparation method, we have studied the lattice location of Ga atoms in Ge with a concentration ranging from 0.5 at. % down to 0.005 at. %. At Ga concentrations ≤0.05 at.%, all Ga dopants are substitutional directly after ion implantation, without the need for post-implantation thermal annealing. At higher Ga concentrations, a reduction in the EXAFS amplitude is observed, indicating that a fraction of the Ga atoms is located in a defective environment. The local strain induced by the Ga atoms in the Ge matrix is independent of the Ga concentration and extends only to the first nearest neighbor Ge shell, where a 1% contraction in bond length has been measured, in agreement with density functional theory calculations.We acknowledge the support from the Research Foundation Flanders, the epi-team from imec, the KU Leuven GOA 09/06 project, the IUAP program P6/42 and the Australian Research Council. S.C. acknowledges support from OCAS NV by an OCAS-endowed chair at Ghent University

Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals

Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering as data. These predictions are used to analyze recent measurements, or to plan future experiments. Increasingly more experimental scientists in these fields therefore face the natural question: what is the expected error for such an ab initio prediction? Information and experience about this question is scattered over two decades of literature. The present review aims to summarize and quantify this implicit knowledge. This leads to a practical protocol that allows any scientist - experimental or theoretical - to determine justifiable error estimates for many basic property predictions, without having to perform additional DFT calculations. A central role is played by a large and diverse test set of crystalline solids, containing all ground-state elemental crystals (except most lanthanides). For several properties of each crystal, the difference between DFT results and experimental values is assessed. We discuss trends in these deviations and review explanations suggested in the literature. A prerequisite for such an error analysis is that different implementations of the same first-principles formalism provide the same predictions. Therefore, the reproducibility of predictions across several mainstream methods and codes is discussed too. A quality factor Delta expresses the spread in predictions from two distinct DFT implementations by a single number. To compare the PAW method to the highly accurate APW+lo approach, a code assessment of VASP and GPAW with respect to WIEN2k yields Delta values of 1.9 and 3.3 meV/atom, respectively. These differences are an order of magnitude smaller than the typical difference with experiment, and therefore predictions by APW+lo and PAW are for practical purposes identical.Comment: 27 pages, 20 figures, supplementary material available (v5 contains updated supplementary material

Valency of rare earths in RIn3 and RSn3: Ab initio analysis of electric-field gradients

In RIn3 and RSn3 the rare earth (R) is trivalent, except for Eu and Yb, which are divalent. This was experimentally determined in 1977 by perturbed angular correlation measurements of the electric-field gradient on a 111Cd impurity. At that time, the data were interpreted using a point charge model, which is now known to be unphysical and unreliable. This makes the valency determination potentially questionable. We revisit these data, and analyze them using ab initio calculations of the electric-field gradient. From these calculations, the physical mechanism that is responsible for the influence of the valency on the electric-field gradient is derived. A generally applicable scheme to interpret electric-field gradients is used, which in a transparent way correlates the size of the field gradient with chemical properties of the system.Comment: 10 page

Electronic Structure of Transparent Oxides with the Tran-Blaha Modified Becke-Johnson Potential

Abstract We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In 2 O 3 , ZnO, CdO and SnO 2 along with the p-type conducting ternary oxides delafossite CuXO 2 (X = Al, Ga, In) and spinel ZnX 2 O 4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated