Profiling the educational value of computer games

There are currently a number of suggestions for educators to include computer games in formal teaching and learning contexts. Educational value is based on claims that games promote the development of complex learning. Very little research, however, has explored what features should be present in a computer game to make it valuable or conducive to learning. We present a list of required features for an educational game to be of value, informed by two studies, which integrated theories of Learning Environments and Learning Styles. A user survey showed that some requirements were typical of games in a particular genre, while other features were present across all genres. The paper concludes with a proposed framework of games and features within and across genres to assist in the design and selection of games for a given educational scenari

Direct Visualization of Independent Ta Centers Supported on Two-Dimensional TiO2 Nanosheets

Highly-dispersed, supported oxides are ubiquitous solid catalysts, but they can be challenging to characterize with atomic precision. Here it is shown that crystalline anatase TiO2 nanosheets (~5 nm thick) are ideal supports for imaging highly-dispersed active sites. Ta cations are deposited by several routes, and high-resolution high angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) is used to determine the location of Ta with respect to the TiO2 lattice and to quantify Ta-Ta distances. In the best case, it is shown that >80% of Ta atoms are isolated from one another, whereas other techniques are blind to this critical catalytic property or give only qualitative estimates. TiO2 nanosheets may prove to be a useful platform for other types of catalysis studies

Enhancing structure relaxations for first-principles codes: an approximate Hessian approach

We present a method for improving the speed of geometry relaxation by using a harmonic approximation for the interaction potential between nearest neighbor atoms to construct an initial Hessian estimate. The model is quite robust, and yields approximately a 30% or better reduction in the number of calculations compared to an optimized diagonal initialization. Convergence with this initializer approaches the speed of a converged BFGS Hessian, therefore it is close to the best that can be achieved. Hessian preconditioning is discussed, and it is found that a compromise between an average condition number and a narrow distribution in eigenvalues produces the best optimization.Comment: 9 pages, 3 figures, added references, expanded optimization sectio

The Small Unit Cell Reconstructions of SrTiO3 (111)

We analyze the basic structural units of simple reconstructions of the (111) surface of SrTiO3 using density functional calculations. The prime focus is to answer three questions: what is the most appropriate functional to use; how accurate are the energies; what are the dominant low-energy structures and where do they lie on the surface phase diagram. Using test calculations of representative small molecules we compare conventional GGA with higher-order methods such as the TPSS meta-GGA and on-site hybrid methods PBE0 and TPSSh, the later being the most accurate. There are large effects due to reduction of the metal d oxygen sp hybridization when using the hybrid methods which are equivalent to a dynamical GGA+U, which leads to rather substantial improvements in the atomization energies of simple calibration molecules, even though the d-electron density for titanium compounds is rather small. By comparing the errors of the different methods we are able to generate an estimate of the theoretical error, which is about 0.25eV per 1x1 unit cell, with changes of 0.5-1.0 eV per 1x1 cell with the more accurate method relative to conventional GGA. An analysis of the plausible structures reveals an unusual low-energy TiO2-rich configuration with an unexpected distorted trigonal biprismatic structure. This structure can act as a template for layers of either TiO or Ti2O3, consistent with experimental results as well as, in principle, Magnelli phases. The results also suggest that both the fracture surface and the stoichiometric SrTiO3 (111) surface should spontaneously disproportionate into SrO and TiO2 rich domains, and show that there are still surprises to be found for polar oxide surfaces.Comment: 14 pages, 4 Figure

When does atomic resolution plan view imaging of surfaces work?

Surface structures that are different from the corresponding bulk, reconstructions, are exceedingly difficult to characterize with most experimental methods. Scanning tunneling microscopy, the workhorse for imaging complex surface structures of metals and semiconductors, is not as effective for oxides and other insulating materials. This paper details the use of transmission electron microscopy plan view imaging in conjunction with image processing for solving complex surface structures. We address the issue of extracting the surface structure from a weak signal with a large bulk contribution. This method requires the sample to be thin enough for kinematical assumptions to be valid. The analysis was performed on two sets of data, c(6×2) on the (100) surface and (3×3) on the (111) surface of SrTiO3, and was unsuccessful in the latter due to the thickness of the sample and a lack of inversion symmetry. The limits and the functionality of this method are discussed