Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. A recent JPCM paper… Read More ›
Planar borophene functionalized by transition metals
Can the adsorption of transition metals functionalize the novel 2D material borophene for nanoelectronic applications? In a recent Journal of Physics: Condensed Matter paper, Alvarez-Quiceno et al. perform a systematic first-principles investigation aimed at answering this question. They discuss their findings… Read More ›
Emerging leaders: an interview with Dr Ion Errea
We talk with Dr Ion Errea of the University of the Basque Country (UPV/EHU) about is work, motivation, and advice for young researchers.
A new metastable polymorph of scandium orthovanadate
Can non-hydrostatic compression be used as a tool to get metastable phases of materials?