11 papers · 1 filter
Origin of circular and triangular pores in electron-irradiated hexagonal boron nitride
Umair Javed, Manuel Langle, Vladimir Zobac +9
For nearly two decades, it has been known that electron irradiation of hexagonal boron nitride (hBN) in a transmission electron microscope leads to the formation of triangular pore…
Electron-beam induced methane decomposition for in-situ carbon doping of hexagonal boron nitride
Barbara Maria Mayer, Manuel Längle, Umair Javed +3
Controlling the spatial incorporation of carbon into hexagonal boron nitride (hBN) is essential for engineering optically active defects, yet existing approaches lack nanoscale pre…
Explicit core-hole single-particle methods for L- and M- edge X-ray absorption and electron energy-loss spectra
Esther A. B. Johnsen, Naoki Horiuchi, Toma Susi +1
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as th…
Self-ion implantation and structural relaxation in amorphous silicon
J. M. Gibson, Robe Elliman, T. Susi +1
Self-ion implantation amorphization is an established approach to study the structure and properties of amorphous silicon (a-Si). Fluctuation Electron Microscopy (FEM) has consiste…
Uncovering the atomic structure of substitutional platinum dopants in MoS with single-sideband ptychography
David Lamprecht, Anna Benzer, Manuel Längle +5
We substitute individual Pt atoms into monolayer MoS and study the resulting atomic structures with single-sideband (SSB) ptychography supported by ab initio simulations. We de…
Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
VladimÃr ZobaÄ, Mikael Kuisma, Ask Hjorth Larsen +2
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally high…