275 citations · 2.5k across the 54 of their papers we have counts for
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Competition between vacancy creation and filling in defect-engineering of hBN
Shrirang Chokappa, Manuel Längle, Barbara Maria Mayer +13
Hexagonal boron nitride (hBN) has recently become the focus of intense research as a material that can host quantum emitters. It is known that such emission is related to point def…
Simulating Continuous-Rotation 3D Electron Diffraction: A Multislice and Bloch Wave Framework
Małgorzata K. Cabaj, Jacob Madsen, Toma Susi +2
To improve the agreement between measured and calculated intensities of three-dimensional electron diffraction (3D ED) experiments, a simulation pipeline is needed to assess and qu…
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…
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…
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…
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…
Quantifying Phase Magnitudes of Open-Source Focused-Probe 4D-STEM Ptychography Reconstructions
Toma Susi
Accurate computational ptychographic phase reconstructions are enabled by fast direct-electron cameras with high dynamic ranges used for four-dimensional scanning transmission elec…
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…
Corrugation-dominated mechanical softening of defect-engineered graphene
Wael Joudi, Rika Saskia Windisch, Alberto Trentino +7
We measure the two-dimensional elastic modulus of atomically clean defect-engineered graphene with a known defect distribution and density in correlated ultra-high va…
Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
Vladimír Zobač, 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…
Defect-engineering hexagonal boron nitride using low-energy Ar+ irradiation
Manuel Längle, Barbara Maria Mayer, Jacob Madsen +7
Monolayer hexagonal boron nitride (hBN) has recently become the focus of intense research as a material to host quantum emitters. Although it is well known that such emission is as…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
Combined electronic excitation and knock-on damage in monolayer MoS2
Carsten Speckmann, Julia Lang, Jacob Madsen +7
Electron irradiation-induced damage is often the limiting factor in imaging materials prone to ionization or electronic excitations due to inelastic electron scattering. Quantifyin…
Detecting charge transfer at defects in 2D materials with electron ptychography
Christoph Hofer, Jacob Madsen, Toma Susi +1
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. T…
Indirect measurement of the carbon adatom migration barrier on graphene
Andreas Postl, Pit Pascal Patrick Hilgert, Alexander Markevich +4
Although surface diffusion is critical for many physical and chemical processes, including the epitaxial growth of crystals and heterogeneous catalysis, it is particularly challeng…
Graphene Lattices with Embedded Transition-Metal Atoms and Tunable Magnetic Anisotropy Energy: Implications for Spintronic Devices
Rostislav Langer, Kimmo Mustonen, Alexander Markevich +3
Doping of the graphene lattice with transition metal atoms resulting in high magnetic anisotropy energy (MAE) is an important goal of materials research owing to its potential appl…
Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and
Dorothea Golze, Markus Hirvensalo, Patricia Hernández-León +6
We present a quantitatively accurate machine-learning (ML) model for the computational prediction of core-electron binding energies, from which x-ray photoelectron spectroscopy (XP…
Three-dimensional description of vibration-assisted electron knock-on damage
Alexandru Chirita, Alexander Markevich, Mukesh Tripathi +4
Elastic knock-on is the main electron irradiation damage mechanism in metals including graphene. Atomic vibrations influence its cross-section, but only the out-of-plane direction…
Towards Exotic Layered Materials: 2D Cuprous Iodide
Kimmo Mustonen, Christoph Hofer, Peter Kotrusz +10
Heterostructures composed of two-dimensional (2D) materials are already opening many new possibilities in such fields of technology as electronics and magnonics, but far more could…
Mechanism of electron-beam manipulation of single dopant atoms in silicon
Alexander Markevich, Bethany M Hudak, Jacob Madsen +4
The precise positioning of dopant atoms within bulk crystal lattices could enable novel applications in areas including solid-state sensing and quantum computation. Established sca…
Chemistry at graphene edges in the electron microscope
Gregor T. Leuthner, Toma Susi, Clemens Mangler +2
Transmission electron microscopy (TEM) and scanning TEM (STEM) are indispensable tools for materials characterization. However, during a typical (S)TEM experiment, the sample is su…
Interferometric 4D-STEM for Lattice Distortion and Interlayer Spacing Measurements in Bilayer and Trilayer Two-dimensional Materials
Michael J Zachman, Jacob Madsen, Xiang Zhang +3
Van der Waals materials composed of stacks of individual atomic layers have attracted considerable attention due to their exotic electronic properties that can be altered by, for e…
description of bonding for transmission electron microscopy
Jacob Madsen, Timothy J. Pennycook, Toma Susi
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especia…
Single indium atoms and few-atom indium clusters anchored onto graphene via silicon heteroatoms
Kenan Elibol, Clemens Mangler, David D. O'Regan +7
Single atoms and few-atom nanoclusters are of high interest in catalysis and plasmonics, but pathways for their fabrication and stable placement remain scarce. We report here the s…