Nature

First-principles study of hydrogen-related defects at the a-SiO

Silicon dioxide is one of the most important dielectric materials in modern microelectronic devices, and amorphous silicon dioxide (a-SiO 2) can be readily formed through the thermal oxidation of ...
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Structures and mechanical properties of high-entropy carbides ceramics calculated based on first-principles

This review paper published in AI & Materials explores the implementation of first-principles calculation method within high-entropy carbides ceramics (HECCs) research, specifically examining its role ...
Nature

First-principles study of phenol sensing properties on β-arsenic phosphide monolayers

For the very first time, we investigate the adsorption properties of β-arsenic phosphide (β-AsP) monolayer towards the phenolic compounds using first-principles calculations. Firstly, the structural ...