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Carefully converged calculations are performed for the band gap of ZnO within many-body perturbation theory (G0W0 approximation). The results obtained using four different well-established plasmon-pole models are compared with those of explicit calculations without such models (the contour-deformation approach). This comparison shows that, surprisingly, plasmon-pole models depending on the f-sum rule gives less precise results. In particular, it confirms that the band gap of ZnO is underestimated in the G0W0 approach as compared to experiment, contrary to the recent claim of Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)]. [ABSTRACT FROM AUTHOR]

Ni-W alloy films were electrodeposited from a gluconate aqueous bath at pH = 5.0, at varying current densities and temperatures. While there is little to no difference in composition, i.e., all films possess ~12 at.% W, their activity at hydrogen evolution reaction (HER) in acidic medium is greatly influenced by differences in surface morphology. The kinetics of HER in 0.5 M H2SO4 indicates that the best performing film was obtained at a current density of -4.8 mA/cm2 and 50 ºC. The Tafel slopes (b) and the overpotentials at a geometric current density of -10 mA/cm2 (η10) obtained for 200 cycles of linear sweep voltammetry (LSV) from a set of films deposited using different parameters were fed into a machine learning algorithm to predict optimum deposition conditions to minimize b, η10, and the degradation of samples over time. The optimum deposition conditions predicted by the machine learning model led to the electrodeposition of Ni-W films with superior performance, exhibiting b of 33-45 mV/dec and and η10 of 0.09-0.10 V vs. RHE after 200 LSVs., (© 2024 Wiley‐VCH GmbH.)

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification., (© 2021. The Author(s).)

Coordination or local environments have been used to describe, analyze and understand crystal structures for more than a century. Here, a new tool called ChemEnv, which can identify coordination environments in a fast and robust manner, is presented. In contrast to previous tools, the assessment of the coordination environments is not biased by small distortions of the crystal structure. Its robust and fast implementation enables the analysis of large databases of structures. The code is available open source within the pymatgen package and the software can also be used through a web app available on http://crystaltoolkit.org through the Materials Project., (open access.)

The Pauling rules have been used for decades to rationalise the crystal structures of ionic compounds. Despite their importance, there has been no statistical assessment of the performances of these five empirical rules so far. Here, we rigorously and automatically test all five Pauling rules for a large data set of around 5000 known oxides. We discuss each Pauling rule separately, stressing their limits and range of application in terms of chemistries and structures. We conclude that only 13 % of the oxides simultaneously satisfy the last four rules, indicating a much lower predictive power than expected., (© 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.)

Thermoelectrics are promising for addressing energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor. The latter imposes apparently conflicting requirements on the band structure: a narrow energy distribution and a low effective mass. Quantum confinement in nanostructures and the introduction of resonant states were suggested as possible solutions to this paradox, but with limited success. Here, we propose an original approach to fulfill both requirements in bulk semiconductors. It exploits the highly directional character of some orbitals to engineer the band structure and produce a type of low-dimensional transport similar to that targeted in nanostructures, while retaining isotropic properties. Using first-principle calculations, the theoretical concept is demonstrated in Fe2YZ Heusler compounds, yielding power factors 4 to 5 times larger than in classical thermoelectrics at room temperature. Our findings are totally generic and rationalize the search of alternative compounds with similar behavior. Beyond thermoelectricity, these might be relevant also in the context of electronic, superconducting, or photovoltaic applications.