Francesco Mauri

TL;DR: A Comment on the Letter by Z.-H.

TL;DR: In this article , it was shown that magnetism and spin polarization are tunable in suspended rhombohedral-stacked few-layer graphene (r-FLG) devices with flat bands.

TL;DR: In this paper, a Gaussian basis set for trilayer Bernal graphene with rhombohedral and Bernal stacking was developed, allowing a precise description of the electronic structure in the 100 meV energy range from the Fermi energy at the hybrid functional level.

Abstract: We study the vibrational properties of hydrogenated tetrahedral amorphous carbon from first principles. Our results reproduce the C density of states (DOS) measured by electron energy loss. We decompose the theoretical DOS in terms of vibrational modes of microscopic units. These partial DOS have large overlaps in frequency. Only the region between 1350 and 1600 cm−1 is covered by a single type of stretching (sp2–sp2), whose DOS reproduces the experimental visible Raman spectra. We find a linear correlation between CH stretch frequency and CH bond length, and we show that the spreading of CH distances due to the constraints imposed by the C network is an important source of broadening of the CH stretching spectrum.

TL;DR: In this article, the Cr K-edge in -Al2O3:Cr3+ with a reciprocal space approach was analyzed for the computation of self-consistent spin polarized charge density for large unit cells, beyond the traditional muffin-tin approximation.