477 citations · 4.6k across the 66 of their papers we have counts for
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Defects from phonons: Atomic transport by concerted motion in simple crystalline metals
Erik Fransson, Paul Erhart
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessa…
Effect of local chemistry and structure on thermal transport in doped GaAs
Ashis Kundu, Fabian Otte, Jesús Carrete +4
Using a first-principles approach, we analyze the impact of \textit{DX} centers formed by S, Se, and Te dopant atoms on the thermal conductivity of GaAs. Our results are in good ag…
Structurally driven asymmetric miscibility in the phase diagram of W-Ti
Mattias Ångqvist, J. Magnus Rahm, Leili Gharaee +1
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computation…
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling
Tuomas P. Rossi, Timur Shegai, Paul Erhart +1
Strong light-matter interactions in both the single-emitter and collective strong coupling regimes attract significant attention due to emerging quantum and nonlinear optics applic…
Efficient construction of linear models in materials modeling and applications to force constant expansions
Erik Fransson, Fredrik Eriksson, Paul Erhart
Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametrized using regression an…
icet - A Python library for constructing and sampling alloy cluster expansions
Mattias Ångqvist, William A. Muñoz, J. Magnus Rahm +5
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampl…