1.2k citations · 2.5k across the 10 of their papers we have counts for
11 papers
Computational exfoliation of atomically thin 1D materials with application to Majorana bound states
Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding +3
We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are sy…
Revisiting the Common Neighbour Analysis and the Centrosymmetry Parameter
Peter M Larsen
We review two standard methods for structural classification in simulations of crystalline phases, the Common Neighbour Analysis and the Centrosymmetry Parameter. We explore the de…
Resolving pseudosymmetry in tetragonal ZrO2 using EBSD with a modified dictionary indexing approach
Edward L. Pang, Peter M. Larsen, Christopher A. Schuh
Resolving pseudosymmetry has long presented a challenge for electron backscatter diffraction (EBSD) and has been notoriously challenging in the case of tetragonal ZrO2 in particula…
Minimum-Strain Symmetrization of Bravais Lattices
Peter M. Larsen, Edward L. Pang, Pablo A. Parrilo +1
Bravais lattices are the most fundamental building blocks of crystallography. They are classified into groups according to their translational, rotational, and inversion symmetries…
Global optimization for accurate determination of EBSD pattern centers
Edward L. Pang, Peter M. Larsen, Christopher A. Schuh
Accurate pattern center determination has long been a challenge for the electron backscatter diffraction (EBSD) community and is becoming critically accuracy-limiting for more rece…
Definition of a scoring parameter to identify low-dimensional materials components
Peter Mahler Larsen, Mohnish Pandey, Mikkel Strange +1
The last decade has seen intense research in materials with reduced dimensionality. The low dimensionality leads to interesting electronic behavior due to electronic confinement an…
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
Sten Haastrup, Mikkel Strange, Mohnish Pandey +12
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around…
Rich Ground State Chemical Ordering in Nanoparticles: Exact Solution of a Model for Ag-Au Clusters
Peter Mahler Larsen, Karsten Wedel Jacobsen, Jakob Schiøtz
We show that nanoparticles can have very rich ground state chemical order. This is illustrated by determining the chemical ordering of Ag-Au 309-atom Mackay icosahedral nanoparticl…
Improved Orientation Sampling for Indexing Diffraction Patterns of Polycrystalline Materials
Peter Mahler Larsen, Søren Schmidt
Orientation mapping is a widely used technique for revealing the microstructure of a polycrystalline sample. The crystalline orientation at each point in the sample is determined b…
Time-of-Flight Three Dimensional Neutron Diffraction in Transmission Mode for Mapping Crystal Grain Structures
Alberto Cereser, Markus Strobl, Stephen Hall +17
The physical properties of polycrystalline materials depend on their microstructure, which is the nano-to-centimeter-scale arrangement of phases and defects in their interior. Such…
Robust Structural Identification via Polyhedral Template Matching
Peter Mahler Larsen, Søren Schmidt, Jakob Schiøtz
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many exist…