First-principles Hubbard parameters with automated and reproducible workflows

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Halide perovskite nanocrystals are promising materials for optoelectronic applications. Metal doping provides an avenue to boost their performance further, e.g., by enhancing light emission, or to provide additional functionalities, such as nanoscale magne ...

The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences─epitaxial tensile strain versus oxygen octahed ...

A pivotal challenge in quantum technologies lies in reconciling long coherence times with efficient manipulation of the quantum states of a system. Lanthanide atoms, with their well-localized 4f electrons, emerge as a promising solution to this dilemma if ...

Oxides containing metals or metalloids from the p block of the periodic table (e.g., In, Sn, Sb, Pb, and Bi) are of technological interest as transparent conductors and light absorbers for solar-energy conversion due to the tunability of their electronic c ...

Ambient pressure X-ray photoelectron spectroscopy (APXPS) is a powerful tool to characterize the surface structure of heterogeneous catalysts in situ. In order to improve the time resolution and the signal-to-noise (S/N) ratio of photoemission spectra, we ...

A single-site Fe(III) carboxamide complex, [Fe(HbpH) (Cl)2] (1), (HbpH = N,N '-Bis(picolinoyl)hydrazine) anion), was synthesized and used as the electrocatalyst of water oxidation reaction. Complex 1 catalyzes the oxidation of water to O2 at the pH of 8 in ...

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

Electroreduction of carbon dioxide (CO2) in a flow electrolyzer represents a promising carbon-neutral technology with efficient production of valuable chemicals. In this work, the catalytic performance of polycrystalline copper (Cu), Cu2O-derived copper (O ...

Natural gas (NG) is a suitable alternative to gasoline and diesel fuels to decrease the carbon footprint of the mobility and energy sectors. Although NG is considered a fossil fuel, methane (CH4), its main component, can be produced industrially from power ...

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First-principles Hubbard parameters with automated and reproducible workflows

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Metal Doping of Strongly Confined Halide Perovskite Nanocrystals under Ambient Conditions

Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films

Electrically driven spin resonance of 4f electrons in a single atom on a surface

Ternary Oxides of s - and p -Block Metals for Photocatalytic Solar-to-Hydrogen Conversion

Improving time-resolution and sensitivity of in situ X-ray photoelectron spectroscopy of a powder catalyst by modulated excitation

Carboxamide Fe(III) complex as the electrocatalyst of water oxidation reaction: WNA and I2M O-O bond formation pathways

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Revisiting the Impact of Morphology and Oxidation State of Cu on CO2 Reduction Using Electrochemical Flow Cell

Intentional oxygen oscillations on Pd/Al2O3 for enhanced methane removal from the exhaust of natural gas engines

Tailoring Morphology and Elemental Distribution of Cu-In Nanocrystals via Galvanic Replacement